PU Technology – Page 71

2,4-Dichlorophenoxybutyric acid

Structural formula

Business number	0288
Molecular formula	C10H10Cl2O3
Molecular weight	249.09
label	2,4-D butyric acid, 2,4-D butyric acid, 4-(2,4-Dichlorophenoxy)butyric acid, Butyrac,Legumex,Embutox, herbicide

Numbering system

CAS number:94-82-6

MDL number:MFCD00002819

EINECS number:202-366-9

RTECS number:ES9100000

BRN number:1976809

PubChem number:24855841

Physical property data

1. Properties: white crystal.

2. Density (g/mL, 20℃): 1.2428

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 117～119

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,ºC): Undetermined

12. Saturated vapor pressure ( kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Hardly soluble in water, easily soluble in most organic solvents.

Toxicological data

1. Acute toxicity: rat oral LD50: 700mg/kg; rat skin contact LD50: 800mg/kg; mouse oral LDLo: 750mg/kg; rabbit skin contact LD50: >10mg/kg;

2. Other multiple dose toxicity: Rat oral TDLo: 18928mg/kg/13W-I; Rat oral TDLo: 4368mg/kg/60W-I; Rat oral TDLo: 5mg/ kg/10D-I;

3. Reproductive toxicity

Rat oral TDLo: 17mg/kg (female rats are pregnant for 1-7 days); Rat oral TDLo: 416mg /kg (5 days after conception in female rats); Oral TDLo in rats: 416 mg/kg (9 days after conception in female rats);

4. Mutagenicity

E. coli DNA repair ：5mg/disc；

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 58.18

2. Molar volume (cm³/mol): 181.4

3.Isotonic specific volume (90.2K): 476.8

4. Surface tension (dyne/cm): 47.6

5. Polarizability (10-24cm3): 23.06

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 211

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Synthesis of 2,4-D: Sodium phenolate and sodium chloroacetate are first synthesized, and then the two are condensed. The reaction is carried out at 110 to 120°C. The reaction process maintains the slightly alkaline solution. The feeding ratio of monochloroacetic acid to phenol is 1:1.16. Then a chlorination reaction is carried out, using chlorine gas as the chlorinating agent, and the reaction temperature is 92 to 98°C.
It has also been reported that the following operation method is used: After mixing 31.6g of industrial phenol (0.332mol) and an appropriate amount of toluene, the temperature is raised to near the reflux point, and aqueous solutions of sodium hydroxide and chloroacetic acid are added dropwise at the same time. The dropping time is 1 hour, and the reaction is carried out at the reflux temperature. After 1 hour, add 230 mL of tap water to the reaction, separate the organic phase solvent and recycle it to obtain phenoxyacetic acid, which can be directly used for chlorination reaction without distillation operation. Use chlorine gas as the chlorinating agent. Add a trace amount of catalyst (such as iodine powder), the chlorination time is 1 to 3.5 hours, the chlorination temperature is 65 to 90°C, the chlorination is completed by filtering and washing at room temperature, and drying to obtain 57.0g of 2,4-D. The total yield of the two steps is ≥ 76%, the quality is significantly improved.
Synthesis of 2,4-D butyl ester Add wet 2,4-D to a certain amount of butanol under stirring, raise the temperature to 120~140°C, keep it for 4 hours, fully dehydrate, and reflux the butanol. When the water level in the separator no longer rises, stop the reflux, raise the temperature to 160-170°C, and steam out the butanol under reduced pressure.

Purpose

Used as agricultural herbicide.

4-(4-Chloro-2-methylphenoxy)butyric acid

Structural formula

Business number	0287
Molecular formula	C11H13ClO3
Molecular weight	228
label	2-Methyl-4-chlorobutyric acid, 2-Methyl-4-chlorophenoxybutyric acid, Bexone, Thitrol, Trifolex, herbicide

Numbering system

CAS number:94-81-5

MDL number:MFCD00002820

EINECS number:202-365-3

RTECS number:ES8575000

BRN number:2215202

PubChem number:24862225

Physical property data

1. Properties: Crystalline solid.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 99～100

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, phenol, soluble in ethanol.

Toxicological data

1. Acute toxicity: Rat oral LD50: 680mg/kg; Mouse oral LD50: 800mg/kg;

2. Mutagenicity

Yeast gene conversion And mitotic recombination: 13500μmol/L;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 58.11

2. Molar volume (cm³/mol): 185.8

3. Isotonic specific volume (90.2K ): 478.6

4. Surface tension (dyne/cm): 44.0

5. Polarizability (10-24cm3): 23.03

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 208

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Synthesis method

This product is produced by the reaction of 2-methyl-4-chlorophenol and γ-butyrolactone.

Purpose

Used as agricultural herbicide.

(-)-(R)-Adrenaline hydrogenated tartrate monohydrate

Structural formula

Business number	014R
Molecular formula	C12H17NO9
Molecular weight	319.27
label	L-Norepinephrine Bitartrate, L-Norepinephrine Bitartrate, C8H11NO3·C4H6O6

Numbering system

CAS number:51-40-1

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

1, acute toxicity: rat subcutaneous LD50: 3987 ug/kg; rat intravenous LD50: 210 ug/kg; mouse abdominal cavity LD50: 26800ug/kg; mouse vein LD50: 1025ug/kg;

2, mutagenicity: somatic mutation in mammals cellsTEST system: rodents – mouse lymphocytes: 100mg/L

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):

2. Number of hydrogen bond donors: 8

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 10

6. Topological molecular polar surface area (TPSA):202

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 276

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 3

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2,4-D-butyl ester

Structural formula

Business number	0286
Molecular formula	C12H14Cl2O3
Molecular weight	277.14
label	2,4-D butyl ester, 2,4-butyl ester, 2,4-Dichlorophenoxyacetate butyl ester, 2,4-Dichlorophenoxyacetic acid n-butyl ester, 2,4-D butyl ester, Fernesta, Lironox, Butapon, herbicide

Numbering system

CAS number:94-80-4

MDL number:MFCD00126845

EINECS number:202-364-8

RTECS number:AG8050000

BRN number:2056085

PubChem number:24869301

Physical property data

1. Properties: The pure product is a colorless oily liquid, and the crude oil is a brown liquid.

2. Density (g/mL, 20℃): 1.2428

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 9

5. Boiling point (ºC, normal pressure): 146～147

6. Boiling point (ºC, 0.266KPa): 169

7. Refractive index: Undetermined

8. Flash point (ºC): >79

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,ºC) : Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14 . Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19 . Solubility: Hardly soluble in water, easily soluble in most organic solvents.

Toxicological data

1. Acute toxicity: Rat oral LD50: 500～1000mg/kg

Mouse oral LD5O: 375mg/kg

Rabbit isLD5O: 1400mg/kg

Carp LC5O: 40mg/L(48h)

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 67.63

2. Molar volume (cm³/mol): 226.2

3. Isotonic specific volume (90.2K) :554.2

4. Surface tension (dyne/cm): 36.0

5. Polarizability (10-24cm3): 26.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 236

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides and alkalis.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. In winter, antifreeze work should be done to prevent freezing. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. First, phenol is chlorinated to generate 2,4-dichlorophenol. After neutralization with an alkaline solution, it undergoes a condensation reaction with sodium chloroacetate to generate 2,4-D sodium salt. After acidification, it is esterified with butanol. The chemical reaction is obtained. Raw material consumption quota: phenol 480kg/t, chloroacetic acid 510kg/t, butanol 320kg/t, liquid chlorine 720kg/t, hydrochloric acid (30%) 520kg/t, liquid alkali (100%) 630kg/t.

2. The synthesis of 2,4-D is first to synthesize sodium phenolate and sodium chloroacetate, and then the two are condensed, and the reaction is at 110~120℃ Carry out, the reaction process keeps the solution slightly alkaline, and the feeding ratio of monochloroacetic acid and phenol is 1:1.16. Then a chlorination reaction is carried out, using chlorine gas as the chlorinating agent, and the reaction temperature is 92 to 98°C.

3. 2,4-Dibutyl ester Synthesis Add wet2,4- drops to a certain amount of butanol under stirring, raise the temperature to 120~140℃, keep for 4h, fully dehydrate, and Alcohol refluxes. When the water level in the separator no longer rises, stop the reflux, raise the temperature to 160-170°C, and steam out the butanol under reduced pressure.

Purpose

1. Used as agricultural herbicide.

2.Broad-spectrum, hormonal herbicide with good spreading and systemic properties. Usually used in paddy fields and wheat fields, etc., mainly to control dicotyledonous weeds, heterosexual weeds and certain malignant weeds in grass fields, such as duckweed, eye cabbage, small three-edge grass, polygonum, wheatgrass, and ragweed. Grass, amaranth, pigweed, etc.

3,5-Dichlorobenzoic acid

Structural formula

Business number	014Q
Molecular formula	C7H4Cl2O2
Molecular weight	191.01
label	3,5-Dichlorobenzoic acid, Benzoic acid, 3,5-dichloro-

Numbering system

CAS number:51-36-5

MDL number:MFCD00002494

EINECS number:200-092-4

RTECS number:DG7350000

BRN number:2044776

PubChem number:24861653

Physical property data

1. Properties: brown powder.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 188

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor Pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 250mg/kg; mouse abdominal LD50: 237mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 10

6. Topological molecular polar surface area (TPSA): 101

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 786

10. Number of isotope atoms ：0

11. Determine the atomic stereocenter��Number: 7

12. Number of uncertain atomic stereocenters: 0

13. Number of determined chemical bond stereocenters: 0

14. No Determine the number of stereocenters of chemical bonds: 0

15, the number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2,4-Dichlorophenoxyacetic acid

Structural formula

Business number	0285
Molecular formula	C8H6Cl2O3
Molecular weight	221.04
label	2,4-Dichlorophenoxyacetic acid, (2,4-Dichlorophenoxy)acetic acid, Two to four drops of 2,4-D acid, (2,4-dichlorophenoxy)-Acetic acid, herbicide

Numbering system

CAS number:94-75-7

MDL number:MFCD00004300

EINECS number:202-361-1

RTECS number:AG6825000

BRN number:1214242

PubChem number:24868891

Physical property data

1. Properties: White to yellow, crystal powder, odorless, industrial product with slight phenol smell.

2. Density (g/mL, 20℃): 1.563

3. Relative vapor density (g/mL, air=1): 7.63

4. Melting point (ºC): 138

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 0.05KPa): 160

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, 160ºC ): 0.053

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, slightly soluble in oil, soluble in ethanol, etc.

Toxicological data

1. Acute toxicity: Rat oral LD50: 666-1313mg/kg

Mouse oral LD5O: 375mg/kg

Rat dermal LD5O: 1500mg/ kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 48.91

2. Molar volume (cm³/mol): 148.4

3. Isotonic specific volume (90.2K ): 397.2

4. Surface tension (dyne/cm): 51.2

5. Polarizability (10-24cm3): 19.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7.Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 186

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides and alkalis.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. First chlorine phenol to prepare 2,4-dichlorophenol. The latter is condensed with chloroacetic acid in the presence of sodium hydroxide to form 2,4-D sodium salt, which is then acidified to form 2,4-D original salt. medicine. Another new process is obtained by condensing phenol and chloroacetic acid under alkaline conditions and then chlorinating it.

2. 2,4-Dichlorophenoxyacetic acid sodium is prepared by heating and refluxing 2,4-dichlorophenol and monochloroacetic acid in NaOH solution, and then acidifying it with hydrochloric acid.

3. Using phenol as raw material, the product can be obtained by first condensation with chloroacetic acid and then chlorination, or by first chlorination and then condensation with chloroacetic acid. (1) Condensation first and then chlorination process. Place the phenol in the reaction kettle, heat and melt it, add 2.2 times (molar ratio) of sodium hydroxide and 1.2 times (molar ratio) of chloroacetic acid, and react at 100-110°C for 30 minutes. After the reactants are cooled and neutralized with hydrochloric acid, phenoxyacetic acid can be precipitated with a yield of more than 82%.
Phenoxyacetic acid is slowly introduced into 1.4-1.6 times (molar ratio) of chlorine gas at 65-90°C, and the chlorination product is 2,4-difluorophenoxyacetic acid, with a yield of 89%.
(2) Chlorination first and then condensation process. Place the molten phenol in a chlorinator and pass chlorine at 45-65°C for about 8-9 hours. The chlorination reaction ends when the relative density of the reaction material reaches 1.406 (40°C). Add 30% sodium hydroxide solution to the reactant while it is hot. After heating to boiling, add sodium chloroacetate solution dropwise and reflux for 4-5 hours. After cooling slightly, neutralize to pH 1-3 with 30% hydrochloric acid. Add benzene to extract while hot, and separate the organic layer. After cooling, white crystals precipitate, and the finished product is obtained through suction filtration and drying.

4. Using phenol as raw material, the product can be obtained by first condensation with chloroacetic acid and then chlorination, or by first chlorination and then condensation with chloroacetic acid.
Condensation first and then chlorination process
Place phenol in the reactor, heat and melt, add 2.2 times (molar ratio) of sodium hydroxide and 1.2 times (molar ratio) of chloroacetic acid, and React at 100~110°C for 30 minutes. After the reactants are cooled and neutralized with hydrochloric acid, phenoxyacetic acid can be precipitated with a yield of more than 82%.
Phenoxyacetic acid is slowly passed into 1.4 to 1.6 times (molar ratio) of chlorine at 65~90°C. The chlorination product is 2,4-dichlorophenoxyacetic acid, with a yield of 89%.
Chlorination first and then condensation process
Place the molten phenol in a chlorinator and pass chlorine at 45-65°C for about 8-9 hours. When the relative density of the reaction material reaches 1.406 (40°C) The chlorination reaction is completed. Add 30% sodium hydroxide solution to the reactant while it is hot. After heating to boiling, add sodium chloroacetate solution dropwise and reflux for 4 to 5 hours. After cooling slightly, neutralize with 30% hydrochloric acid to a Ph value of 1 to 3. Add benzene to extract while hot, and separate the organic layer. After cooling, white crystals precipitate, and the finished product is obtained by suction filtration and drying.

Purpose

It is used as a herbicide and plant growth agent in agriculture, and is often processed into sodium salt, ammonium salt or ester liquids, powders, emulsions, ointments, etc.

L-4-Hydroxyproline

Structural formula

Business number	014P
Molecular formula	C5H9NO3
Molecular weight	131.13
label	L-Hydroxyproline, 4-hydroxy-2-carboxypyrrolidine, trans-4-hydroxy-L-proline, (-)-(2S,4R)-4-Hydroxyproline, 4-Hydroxy-2-pyrrolidinecarboxylin acid, intermediates, Biochemical reagents

Numbering system

CAS number:51-35-4

MDL number:MFCD00064320

EINECS number:200-091-9

RTECS number:TW3586500

BRN number:81441

PubChem number:24880041

Physical property data

1. Properties: colorless rhombus or needle-shaped crystals. Optically active.

2. Density (g/mL, 25/4℃): 1.395

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 274

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [α]_D-76.5° (C=2.5, in water)

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure ( kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient relationship Value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Solubility in water: 288.6g/L at 0℃, 361.1g/L at 25℃, 451.8g/L at 50℃, 516.7g/L at 65℃. Very slightly soluble in ethanol, insoluble in ether.

Toxicological data

1. Mutagenicity: sister chromatids exchangeTEST system: human lymphocytes: 10mgL

Ecological data

None

Molecular structure data

1. Molar refractive index: 29.49

2. Molar volume (cm³/mol): 93.9

3. Isotonic specific volume (90.2K ): 263.9

4. Surface tension (dyne/cm): 62.2

5. Polarizability (10-24cm3): 11.69

Computing chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -3.3

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 69.6

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 125

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Found in tobacco leaves.

Storage method

1. Protect from light and store in a sealed container.

Synthesis method

None

Purpose

Used as biochemical reagents.

Isoproterenol hydrochloride

Structural formula

Business number	014N
Molecular formula	C11H17NO3HCl
Molecular weight	247.72
label	Isoproterenol hydrochloride, 4-[(2-Isopropylamino-1-hydroxy)ethyl]-1,2-benzenediol hydrochloride, (±)-Isoproterenol hydrochloride, N-Isopropyl-DL-noradrenaline hydrochloride, 1-(3′,4′-Dihydroxyphenyl)-2-isopropylaminoethanol hydrochloride

Numbering system

CAS number:51-30-9

MDL number:MFCD00012603

EINECS number:200-089-8

RTECS number:DO1925000

BRN number:3917363

PubChem number:24277780

Physical property data

1. Appearance: white powder

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air =1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature ( ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 58.55

2. Molar volume (cm³/mol): 176.0

3. Isotonic specific volume (90.2K ): 473.9

4. Surface tension (dyne/cm): 52.5

5. Polarizability (10-24cm3): 52.5

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 10

6. Topological molecule polar surface area 72.7

7. Number of heavy atoms: 16

8.Surface charge: 0

9. Complexity: 187

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters :0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

Made with catechol as raw material

Purpose

It can relax bronchial smooth muscle, strengthen heart contraction and improve heart block. It is used to treat bronchial asthma, cardiac arrest, atrioventricular conduction block and poisoning shock. It is contraindicated in patients with angina pectoris, myocardial infarction, and hyperthyroidism.

2,4-dinitrophenol

Structural formula

Business number	014M
Molecular formula	C6H4N2O5
Molecular weight	184.11
label	α-dinitrophenol, 2-nitrophenol, 2-Dinitrophenol, a-Dinitrophenol, Acid-base indicator

Numbering system

CAS number:51-28-5

MDL number:MFCD00007115

EINECS number:200-087-7

RTECS number:SL2800000

BRN number:1246142

PubChem number:24861147

Physical property data

1. Properties: light yellow crystal or powder ^[1]

2. Melting point (℃): 114~115^{[ 2]}

3. Boiling point (℃): sublimation^[3]

4. Relative density (water=1): 1.68^[4]

5. Relative vapor density (air=1): 6.35^[5]

6. Heat of combustion ( kJ/mol): -2708.6^[6]

7. Octanol/water partition coefficient: 1.54~1.67^[7]

8. Solubility: Insoluble in cold water, soluble in hot water, ethanol, ether, acetone, benzene, and chloroform. ^[8]

Toxicological data

1. Acute toxicity^[9]

LD50: 30mg/kg (rat oral); 72mg/kg (oral in mice); 700mg/kg (transdermal in guinea pigs)

2. Irritation^[10] Rabbit transdermal: 300mg (4 weeks, intermittent), mild stimulation.

3. Mutagenicity^[11]

Microbial mutagenicity: Escherichia coli 200ppm (3h). DNA inhibition: hamster lung 7mmol/L. DNA damage: rat liver 100 μmol/L.

4. Others^[12] The lowest toxic dose in the abdominal cavity of mice (TDLo): 40800μg/kg (pregnant 10 ~12d), embryotoxic.

Ecological data

1. Ecotoxicity^[13]

LC50: 0.62mg/L (96h) (Bluegill Sunfish); 0.7mg/L (96h) (Atlantic salmon); 6.58~13.3mg/L (96h) (fathead minnow, dynamic); 4.85mg/L (96h) (sugar shrimp); 4.09~4.71mg/ L (96h) (Daphnia); 98mg/L (96h) (Skeletonema costatum)

2. Biodegradability^[14]

Aerobic biodegradation (h): 1622~6312

Anaerobic biodegradation (h): 68~170

3. Non-biodegradability^[15]

Photolysis maximum light absorption (nm): 365

The half-life of photooxidation in water (h): 77~3840

The half-life of photooxidation in air (h): 111~1114

Molecular structure data

1. Molar refractive index: 41.22

2. Molar volume (cm³/mol): 111.5

3. Isotonic specific volume (90.2K ): 333.2

4. Surface tension (dyne/cm): 79.6

5. Polarizability (10-24cm3): 16.34

planCompute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 4

6. Topological molecule polar surface area 112

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 220

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[16] Stable

2. Incompatible substances ^[17] Strong oxidants, strong bases, acid chlorides, acid anhydrides, heavy metal powders

3. Conditions to avoid contact ^[18] Friction, impact, heat

4. Polymerization hazards^[19] No polymerization

5. Decomposition products^[20] Nitrogen oxides p>

Storage method

Storage Precautions^[21] Store in a cool, well-ventilated special warehouse, and implement the “two people to send and receive, and two people to keep” system. Keep away from fire and heat sources. The storage temperature should not exceed 35℃. The packaging is sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Obtained from the hydrolysis of 2,4-dinitrochlorobenzene in alkaline solution. Add 1400L water to the hydrolysis pot, stir and heat to 60°C, and add 750kg of melted 2,4-dinitrochlorobenzene into the pot. Continue to raise the temperature to 90°C, and gradually add 780L of 30% sodium hydroxide solution within 1.5 hours. When the temperature rises during feeding, control the temperature not to exceed 102-104°C and keep it warm for 30 minutes. Cool and filter the precipitated sodium salt. Dissolve in water, acidify to pH 1, and yellow crystals of 2,4-dinitrophenol will precipitate. Another preparation method is obtained by low-temperature nitration of phenol. Mix 67% sulfuric acid, 53% nitric acid and phenol evenly below 30°C, and then heat to 90°C with stirring. The mixture begins to react violently and releases nitrogen oxide to control the reaction speed and reduce the loss of reactants. After the reaction eases, heat for 30 minutes, cool, filter, and wash with water to obtain the product. Refining can be done by acid-base method or recrystallization with ethanol.

2.After heating the water to 60℃, add melted 2,4-dinitrochlorobenzene (chlorobenzene: water≈1 ∶ 2), stir and raise the temperature to 90°C, then add 35% sodium hydroxide solution in batches until no oil beads exist after the reaction is completed. During the reaction process, the reaction temperature should be controlled not to exceed 102~104℃:

After adding the sodium hydroxide solution, keep it warm for 30 minutes, and stir continuously until the oil layer disappears and the hydrolysis reaction is complete. Leave to stand, cool and crystallize until complete. Dissolve the filtered 2,4-dinitrophenol sodium salt with an appropriate amount of warm water, then add hydrochloric acid until the ph value is 1. Precipitate 2,4 dinitrophenol:

The obtained crystals are washed with a small amount of cold water until they are neutral. Then recrystallize with hot water

Purpose

1. Mainly used in the production of sulfur dyes, such as sulfur black BN; BRN; 2BRN, etc. Also used in the production of picric acid and developer. It is used as an acid-base indicator in analytical chemistry, and the color change range is pH=2.8 (colorless)-4.4 (yellow); it can also be used to detect potassium, ammonium, magnesium, etc.

2. Used in organic synthesis, dyes, explosives, etc. ^[22]

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5-Fluorouracil

Structural formula

Business number	014L
Molecular formula	C4H3FN2O2
Molecular weight	130.08
label	Bifurfuridine, 5-Fluorouracil, 5-fluoro-2,4(1H,3H)-pyrimidinedione, Fluorouracil, 2,4-dihydroxy-5-fluoropyrimidine, 5-FU, Fluorouracil (USAN), 5-Fluoropyrimidine-2,4(1H,3H)-dione, 5-Fluoro-2,4-dihydroxypyrimidine, 2,4-Dihydroxy-5-fluoropyrimidine, 5-Fluor, anti-cancer raw materials, Pharmaceutical intermediates

Numbering system

CAS number:51-21-8

MDL number:MFCD00006018

EINECS number:200-085-6

RTECS number:YR0350000

BRN number:127172

PubChem number:24278439

Physical property data

1. Properties: white crystal or powder.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 282~283℃ (decomposition).

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition Combustion temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in water, slightly soluble in ethanol. Almost insoluble in chloroform, soluble in dilute hydrochloric acid or sodium hydroxide solution.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 25.85

2. Molar volume (cm³/mol): 84.5

3. Isotonic specific volume (90.2K): 220.4

4. Surface Tension (dyne/cm): 46.1

5. Polarizability (10-24cm3): 10.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 199

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed and dry.

Synthesis method

1. Obtained from the condensation, cyclization and hydrolysis of ethyl fluoroacetate. 1. Condensation and cyclization. Put the sodium methoxide methanol solution into a dry stainless steel reaction pot, stir and concentrate under reduced pressure until the sodium methoxide becomes white powder, cool to 50°C, add toluene, then cool to below 10°C, add ethyl formate dropwise ester. After the addition is completed, add ethyl fluoroacetate dropwise while still keeping the temperature below 10°C. After the addition is completed, stir the reaction at about 30°C for 8 hours. Let it stand until you get a light yellow thick mixture. Add methanol and methylisourea sulfate to the condensate, stir and heat to 66-70°C for reflux reaction for 6 hours. The methanol is recovered under normal pressure until the reactant becomes a thin paste, and then evaporated under reduced pressure until it becomes viscous. Add water, heat to dissolve, and add activated carbon. Filter, acidify the filtrate with concentrated hydrochloric acid to pH 3-4, precipitate crystals, cool and filter, wash the filter cake with cold water, slurry it with boiling water and soak it, filter, wash with cold water, and dry to obtain 5-fluoro-4-hydroxy-2- Alloxypyrimidine (C5H5FN2O2). 2. Hydrolyze the above cyclization product 5-fluoro-4-hydroxy-2-methoxypyrimidine into 20% hydrochloric acid, hydrolyze at 60°C for 4 hours, and obtain 5-fluorouracil after post-treatment.

Purpose

1. Oncology drugs. It has certain curative effects on a variety of tumors such as digestive tract tumors, breast cancer, ovarian cancer, chorioepithelial cancer, cervical cancer, liver cancer, bladder cancer, skin cancer (topical application), vulvar leukoplakia (topical application), etc. Adverse reactions mainly include bone marrow transplantation and gastrointestinal reactions. Severe cases may have diarrhea and phlebitis at the local injection site, and a few may have neurological reactions such as cerebellar degeneration and ataxia. Blood pictures should be checked strictly during medication.