PU Technology – Page 57

2,5-Dimethyl-1-phenylpyrrole-3-carbonylaldehyde

Structural formula

Business number	01TF
Molecular formula	C13H13NO
Molecular weight	199.25
label	2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carbaldehyde, 2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carboxaldehyde

Numbering system

CAS number:83-18-1

MDL number:MFCD00051494

EINECS number:201-458-6

RTECS number:None

BRN number:144790

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃)：Not sure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC): 89-90
5. Boiling point (ºC,Normal pressure):Uncertain

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC):Not sure
9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

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

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of the partition coefficient (water): Uncertain

17. Explosion limit (%,V/V): Unsure

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

19. Solubility: Uncertain.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 22

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 223

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

2,3-Heptanedione

Structural formula

Business number	02AA
Molecular formula	C7H12O2
Molecular weight	128.17
label	2,3-heptanedione, Acetyl valeryl, CH3(CH2)3COCOCH3

Numbering system

CAS number:96-04-8

MDL number:MFCD00036550

EINECS number:202-472-5

RTECS number:None

BRN number:1700989

PubChem number:24901130

Physical property data

1. Properties: slightly yellow liquid.

2. Density (g/mL, 20℃): 0.92

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, 18mmHg): 64

7. Refractive index: 1.415

8. Flash point (ºC): 41

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 Determined

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

19. Solubility: Slightly soluble in water, soluble in ethanol.

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 34.53

2. Molar volume (cm³/mol): 138.3

3. Isotonic specific volume (90.2K ): 320.7

4. Surface tension (dyne/cm): 28.9

5. Polarizability (10-24cm3): 13.69

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 13

6. Topological molecular polar surface area (TPSA): 34.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 116

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration centerQuantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. 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

Synthesized from butyl acetoacetate and ethyl butyl ketone or mevalyl ketone.

Purpose

Mainly used for flavors such as cream, cheese, nuts, and rum.

estrone

Structural formula

Business number	015W
Molecular formula	C18H22O2
Molecular weight	270.37
label	estrogen, Estrone; estrone; 3-hydroxyestradiol 1,3,5-(10)-trien-17one; estrogen; oxysterol; estradiol; folliculin;, 1,3,5(10)-Estratrien-3-ol-17-one, 3-Hydroxy-1,3,5(10)-estratrien-17-one, Folliculin, Theelin, Kolpon, Ketohydrocyestrin, Oestrone, for uterine agenesis

Numbering system

CAS number:53-16-7

MDL number:MFCD00003620

EINECS number:200-164-5

RTECS number:KG8575000

BRN number:1915077

PubChem number:24278427

Physical property data

1. Properties: White to milky white crystalline powder

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

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

4. Melting point (ºC): 280

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 optical rotation (º): +158°～+165°

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: Almost insoluble in water. Soluble in ethanol, chloroform, boiling ethanol, acetone, dioxane and vegetable oil. Slightly soluble in absolute ethanol, ether and alkali.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 78.04

2. Molar volume (cm³/mol): 232.1

3. Isotonic specific volume (90.2K ): 604.7

4. Surface tension (dyne/cm): 46.0

5. Polarizability (10-24cm³): 30.94

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 18

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 418

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

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

Estrone is an estrogen secreted by mature ovarian follicles (mainly theca cells) and the corpus luteum. It has the same effect as estradiol and can promote and regulate female accessory sexual organs. development, prompting the emergence of female secondary sexual characteristics.

Storage method

Store in a sealed and protected place from light

Synthesis method

1. Made from 17β-estradiol under the action of 17β-hydroxysteroid dehydrogenase.

Purpose

1. It is mainly used to treat uterine hypoplasia, menstrual disorders, menopausal disorders, etc. It is rarely used due to its difficult source.

4-acetamidoantipyrine

Structural formula

Business number	01TE
Molecular formula	C13H15N3O2
Molecular weight	245.28
label	4-acetamidoantipyrine, N-acetyl-4-aminophenazone, N-acetyl-4-aminoantipyrine, 4-acetamidoantipyrine, N-Acetyl-4-aminophenazone, 4-Acetamidoantipyrine

Numbering system

CAS number:83-15-8

MDL number:MFCD00003141

EINECS number:201-457-0

RTECS number:None

BRN number:None

PubChem number:24890565

Physical property data

1. Properties: light yellow crystal.

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

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

4. Melting point (ºC): 200-203

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 Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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: Soluble in water and ethanol, appropriate amount It is soluble in hot ethyl acetate and chloroform, slightly soluble in benzene, and insoluble in naphtha.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 68.21

2. Molar volume (cm³/mol): 194.1

3. Isotonic specific volume (90.2K): 525.9

4. Surface tension (dyne/cm): 53.8

5. Polarizability (10^-24cm³): 27.04

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 397

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Number of centers: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Should be kept sealed, dry and protected from light.

Synthesis method

None yet

Purpose

1. Organic synthesis.

Cortisone

Structural formula

Business number	015V
Molecular formula	C21H28O5
Molecular weight	360.44
label	11-dehydro-17-hydroxycorticosterone, Adrenocorticotropic hormone, 17α,21-Dihydroxy-4-pregnene-3,11,20-trione, 4-Pregnene-17α,21-diol-3,11,20-trione, Medical use

Numbering system

CAS number:53-06-5

MDL number:MFCD00003610

EINECS number:200-162-4

RTECS number:GM9020000

BRN number:1356062

PubChem number:24278304

Physical property data

1. Properties: White crystalline powder. The secretion of the adrenal glands.

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

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

4. Melting point (ºC): 220~224℃ (partial decomposition).

5. Boiling point (ºC, normal pressure): Not determined

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [α]D25 +209° (C=1.2, 95% ethanol Medium), [α]54625 +269° (C=0.125, in benzene)

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 Log value: Undetermined

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

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

19. Solubility: Soluble in ethanol, acetone, and cold methanol, rarely soluble in ether, benzene and chloroform, slightly soluble in water (25℃, 28mg/100ml), the aqueous solution is neutral. It appears as a deep red solution in concentrated sulfuric acid with dark green fluorescence. Heating can reduce Benedict’s solution.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 94.17

2. Molar volume (cm³/mol): 280.3

3. Isotonic specific volume (90.2K ): 769.4

4. Surface tension (dyne/cm): 56.7

5. Polarizability (10-24cm³): 37.33 p>

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 45

6. Topological molecular polar surface area (TPSA): 91.7

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 724

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 6

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

Stable properties under normal temperature and pressure

Storage method

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

Synthesis method

1. It can be separated from adrenal gland extract, and can also be prepared from bile acid and yam saponin.

Purpose

1. Mainly used for replacement treatment of adrenal insufficiency, but now hydrocortisone has been given priority for this disease. Because cortisone itself is inactive and must first be converted into hydrocortisone in the liver, certain liver diseases will affect the reliability of its action.

2.The medicine is easily absorbed by the skin and is used for the physical therapy of acute and chronic eczema, pruritus and various dermatitis. It is also used in lotions, creams and hair tonics to regulate the balance of electrolytes and water in the body, as well as the metabolism of sugar and protein. It has anti-inflammatory, anti-allergic and anti-granulation effects.

2-phenyl-1,3-indandione

Structural formula

Business number	01TD
Molecular formula	C15H10O2
Molecular weight	222.24
label	phenylindione, Phenindione

Numbering system

CAS number:83-12-5

MDL number:MFCD00003782

EINECS number:201-454-4

RTECS number:NK6125000

BRN number:1911699

PubChem number:24898344

Physical property data

1. Character:It is white or milky white soft crystal; almost odorless and tasteless

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):148-151

5. Boiling point (ºC,Normal pressure):243.3

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

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

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

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

19. Solubility:Very slightly soluble in water, slightly soluble in ethanol, ether, soluble in chloroform

Toxicological data

Acute toxicity:

Population size TDL0: 42500 ug/kg/17D-I; Population size LDL0：48mg/kg/17D-I; Human TDL0：22mg/kg/ 17D-I

Human LDL0: 1683mg/kg/31D-I;

Rat caliber LD50: 163 mg/kg; Rat abdominal cavity LD50 ：190 mg/kg

Mouse caliber LD50: 175 mg/kg; Mouse subcutaneous LD50 : 140mg/kg;

Mouse VeinLD50：130mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index:63.13

2. Molar volume (m³/mol）：175.7

3. isotonic specific volume (90.2K):474.6

4. Surface Tension (dyne/cm):53.2

5. Polarizability（10^-24cm³):25.02

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

2. Number of hydrogen bond donors:0

3. Number of hydrogen bond acceptors:2

4. Number of rotatable chemical bonds:1

5. Number of tautomers:2

6. Topological molecular polar surface area (TPSA): 34.1

7. Number of heavy atoms: 17

8. Surface charge:0

9. Complexity:304

10. Isotopes Number of atoms:0

11. OK Number of atomic stereocenters:0

12. No Determine the number of atomic stereocenters:0

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

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

15. Total Number of price key units:1

Properties and stability

None yet

Storage method

Avoid light and store in an airtight container.

Synthesis method

None yet

Purpose

It is an oral anticoagulant, its effect is similar to warfarin sodium, after use18—24Hours Function and maintain24—48hour. Used for thrombophlebitis, pulmonary embolism, coronary thrombosis, post-operative thrombosis, etc.

DL-Lactide

Structural formula

Business number	02A9
Molecular formula	C6H8O4
Molecular weight	144.13
label	3,6-dimethyl-1,4-dioxane-2,5-dione, lactide, 3,6-Dimethyl-1,4-dioxane-2,5-dione, DL-Dilactide, Lactide

Numbering system

CAS number:95-96-5

MDL number:MFCD00011685

EINECS number:202-468-3

RTECS number:JH1100000

BRN number:82121

PubChem number:24858300

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 116-119

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

6. Boiling point (ºC, 8mmHg): 142

7. Refractive index: Undetermined

8. Flash point (ºC): 180

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 Determined

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

1. Other multiple dose toxicity: Oral TDLo for dogs: 35mg/kg/2W-I; Oral TDLo for dogs: 9100mg/kg/13W-I;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 31.20

2. Molar volume (cm³/mol): 125.0

3. Isotonic specific volume (90.2K ): 282.4

4. Surface tension (dyne/cm): 26.0

5. Polarizability (10-24cm3): 12.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 155

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

13. Determine chemical bonds.Number of stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

Using D,L-lactic acid as raw material, D,L-lactide is synthesized through dehydration cyclization in the presence of a catalyst. The crude product was purified by recrystallization to prepare high-yield, high-purity D,L-lactide.

Purpose

Mainly used in medicine.

2,4,5-Trichlorophenol

Structural formula

Business number	02A8
Molecular formula	C6H3Cl3O
Molecular weight	197.45
label	2,4,5-Trichlorophenol, 2,4,5-Trichlorophenol, 2,4,5-Trichloro-1-hydroxy-benzene, Aromatic halogen derivatives

Numbering system

CAS number:95-95-4

MDL number:MFCD00002170

EINECS number:202-467-8

RTECS number:SN1400000

BRN number:607569

PubChem number:24889473

Physical property data

1. Properties: colorless needle-like crystals or gray flakes with a strong phenol smell.

2. Density (g/mL, 25℃): 1.678

3. Relative vapor density (g/mL, air=1): 7.4

4. Melting point (ºC): 68

5. Boiling point (ºC, normal pressure): 246

6. Boiling point (ºC, 18mmHg): 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, 72ºC) : 0.133

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: Insoluble in water, soluble in carbon tetrachloride, alcohol, benzene, and ether.

Toxicological data

1. Acute toxicity: Rat oral LD50: 820mg/kg; Rat intraperitoneal LD50: 355mg/kg; Rat subcutaneous LD50: 2260mg/kg;

Mouse oral LD50 : 600mg/kg; mouse intravenous LD50: 56mg/kg; guinea pig oral LD50: 1mg/kg; mammal LD50: 150mg/kg;

2. Other multiple dose toxicity: rat oral TDLo: 98mg/kg/98D-C;

3. Chronic toxicity/carcinogenicity

Mouse skin contact TDLo: 6700mg/kg/16W-I;

4. Reproductive toxicity

Oral TDLo in mice: 4mg/kg (8-12 days after conception in female mice);

5. Mutagenicity

Microbiology Salmonella typhimurium mutation: 10μg/plate;

Cytogenetic analysis of hamster ovary: 150mg/L;

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

1. Molar refractive index: 42.81

2. Molar volume (cm³/mol): 123.7

3. Isotonic specific volume (90.2K): 329.8

4. Surface tension (dyne/cm): 50.5

5. Polarizability (10 -24cm3): 16.97

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 120

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. Avoid contact with oxidants, acid anhydrides, and acid chlorides.

2. It is highly toxic and highly irritating if swallowed or inhaled. Can be poisoned by absorption through the skin. The oral dose for rats is LD50820mg/kg, and the oral dose for guinea pigs is LD501000mg/kg.
　

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acid anhydrides and acid chlorides, 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.

2. The wooden box outside the glass bottle is lined with padding or an iron drum. Store in a cool, ventilated warehouse; load and unload with care when handling to prevent damage to the container.

Synthesis method

Put 2,3,5,6-tetrachlorobenzene, solid alkali, and methanol into the autoclave, control the temperature at 135-152°C, and the pressure at 0.5-1.4MPa, and keep it for 14 hours. The reaction solution is cooled to 60°C, methanol is recovered by distillation, the residual liquid is released, cooled for crystallization, and filtered. Dissolve the crystals in water, heat to 70°C, add insurance powder, adjust pH = 9.2-9.6, add activated carbon, and decolorize at 95°C for half an hour. Filter, cool the filtrate to below 15°C, add hydrochloric acid to pH=2-3, filter out 2,4,5-trichlorophenol, and dry at 45°C to obtain the finished product.

Purpose

Used as fungicide and gas chromatography comparison sample.

1,2,4,5-Tetrachlorobenzene

Structural formula

Business number	02A7
Molecular formula	C6H2Cl4
Molecular weight	215
label	None

Numbering system

CAS number:95-94-3

MDL number:MFCD00000549

EINECS number:202-466-2

RTECS number:DB9450000

BRN number:1618315

PubChem number:24848038

Physical property data

1. Character: white flakes^[1]

2. Melting point (℃): 139~142^[2]

3. Boiling point (℃): 243~246^[3]

4. Relative density (water=1): 1.73 (10℃)^{[4 ]}

5. Relative vapor density (air=1): 7.4^[5]

6. Saturated vapor pressure (kPa): <0.013 (25℃)^[6]

7. Critical temperature (℃): 489.8^[7]

8 .Critical pressure (MPa): 3.38^[8]

9. Octanol/water partition coefficient: 4.64^[9]

10. Flash point (℃): 155 (CC) ^[10]

11. Solubility: insoluble in water, slightly soluble in ethanol, soluble in benzene and ether and chloroform. ^[11]

12. Vapor pressure temperature (ºC, 5.33kPa): 146

13. Vapor pressure temperature (ºC, 8.0kPa) :157.7

14. Vapor pressure temperature (ºC, 13.3kPa): 173.5

15. Vapor pressure temperature (ºC, 26.7kPa): 196

16. Vapor pressure temperature (ºC, 53.3kPa): 220.3

17. Vapor pressure temperature (ºC, 101.3kPa): 245

18. Gas phase standard entropy (J ·mol^-1·K^-1): 393.60

19. Gas phase standard hot melt (J·mol^-1·K^-1)：144.79

Toxicological data

1. Acute toxicity^[20] LD50: 1500mg/kg (rat oral)

2. Irritation No data yet

3. Subacute and chronic toxicity ^[21] Rabbit inhalation contains 20% tetrachlorobenzene (concentration 4~ 5g/m³ or 8~10g/m³) powder for 1 to 17 days, resulting in a decrease in red blood cells and hemoglobin and an increase in lymphocytes. When rats were fed 0.005 mg/kg, the conditioned reflex activity was changed, the sulfhydryl content in the serum was reduced, and the liver function was slightly disordered.

Ecological data

1. Ecotoxicity^[22]

LC50: 4.35mg/L (48h), 1.55mg/L (96h) (blue gill sunfish); 26.4mg/L (48h) (medaka)

2. Biodegradability^[23]

Aerobic biodegradation (h): 672~4320

Anaerobic biodegradation (h): 2880~17280

3. Non-biodegradability^[24]

Photooxidation half-life in air (h): 763.1~7631

First-order hydrolysis half-life (h): >879a

4. Bioaccumulation ^[25]

BCF: 2720~4830 (carp, exposure concentration 10ppb, exposure time 8 weeks ); 1650~3930 (carp, exposure concentration 1ppb, exposure time 8 weeks)

Molecular structure data

1. Molar refractive index: 45.83

2. Molar volume (cm³/mol): 137.2

3. Isotonic specific volume (90.2K ): 350.7

4. Surface tension (dyne/cm): 42.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.16

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: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.3

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^[26] Stable

2. Incompatible substances^[27] Strong oxidizing agent, strong alkali

3. Conditions to avoid contact^[28] Heating

4. Polymerization hazard^[29] No polymerization

5. Decomposition products^[30] Hydrogen chloride

Storage method

Storage Precautions^[31] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. 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

Prepared from chlorination of o-dichlorobenzene.

Purpose

Used as an intermediate in organic synthesis. ^[32]

Tetrahydrocortisone

Structural formula

Business number	015U
Molecular formula	C21H32O5
Molecular weight	364.48
label	TetrahydroE, Tetrahydrocompound E, Urocortisone, THE, 3.alpha.,17,21-Trihydroxy-5-.beta.-pregnane-11,20-dione

Numbering system

CAS number:53-05-4

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Crystal.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 190

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

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

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º):[α]_D²⁵+85.5°(in absolute ethanol).

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 and water (octanol/Log value of the partition coefficient (water): undetermined

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

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

19. Solubility: 1g The product is soluble in6mlWater,40mlEthanol,420mlChloroform, insoluble In ether. Its solubility decreases with increasing temperature.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 95.73

2. Molar volume (m³/mol）：291.7

3. isotonic ratio(90.2K)：793.3

4. Surface Tension(dyne/cm)：54.6

5. Polarizability(10-24cm³)：37.95

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):2.2

2. Hydrogen BondingNumber of donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 9

6. Topological molecular polar surface area (TPSA):94.8

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 632

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 8

12. The number of uncertain atomic stereocenters: 0

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

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

None yet

Purpose

Biochemical research. Standard substance for determination of tetrahydrocortisone in body fluids.