PU Technology – Page 75

1,5-Dichloroanthraquinone

Structural formula

Business number	01SZ
Molecular formula	C14H6Cl2O2
Molecular weight	277.1
label	None

Numbering system

CAS number:82-46-2

MDL number:MFCD00001190

EINECS number:201-424-0

RTECS number:CB6495000

BRN number:402592

PubChem number:24893947

Physical property data

1. Character: yellow crystal

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 245

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Ratio Optical rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC ): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

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

19. Solubility: soluble Insoluble in nitrobenzene, anisole and benzyl alcohol, insoluble in alcohol, acetic acid, benzene and toluene.

Toxicological data

Neurotoxicity: Rabbit eye test: 500 mg/24HREACTION;

Ecological data

None

Molecular structure data

1. Molar refractive index: 68.45

2. Molar volume (cm³/mol): 182.9

3. Isotonic specific volume (90.2K): 509.1

4. Surface tension (dyne/cm): 59.9

5. Polarizability (10-24cm3): 27.13

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area34.1

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 346

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored sealed and protected from light.

Synthesis method

The chlorination method is mainly used, using sodium 1,5-anthraquinone disulfonate as raw material, adding sodium chlorate to hydrochloric acid solution for chlorination reaction, and then filtering, washing and drying it.

First add water and anthraquinone-1,5-disulfonic acid sodium salt into the reaction kettle, stir well, then add 30% hydrochloric acid, raise the temperature to 94~95ºC, and slowly add 8% chloric acid Sodium solution. After the addition is completed, test the end point. Take a sample and filter it while it is hot. The end point is that no precipitation occurs after the filtrate is cooled. Cool to below 60ºC, filter, wash until neutral, and dry to obtain 1,5-dichloroanthraquinone.

Purpose

As a dye intermediate. Used to synthesize disperse blue 2BLN.

1-Aminoanthraquinone

Structural formula

Business number	01SY
Molecular formula	C14H9NO2
Molecular weight	223.23
label	1-Aminoanthraquinone, α-Aminoanthraquinone, α-Aminoanthraquinone, 1-Amino-9,10-anthracenedione, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:82-45-1

MDL number:MFCD00001213

EINECS number:201-423-5

RTECS number:CB5075000

BRN number:396360

PubChem number:24890825

Physical property data

1. Properties: ruby red crystal.

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

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

4. Melting point (ºC): 253~254

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: Easily soluble in ethanol, benzene, and chloroform , ether, glacial acetic acid, hot nitrobenzene and hydrochloric acid, almost insoluble in water. Slightly soluble in ethanol.

Toxicological data

1. Acute toxicity:

Rat abdominal LD50: 1500 mg/kg; Rat LDL0: 600 mg/kg;

Mouse caliber LD: >10 gm/ kg; rat abdominal cavity LD50: 6020mg/kg;

2. Oncogenicity: rat caliber TDL0: 2400 mg/kg/60W-I; rat caliber TD: 3000 mg/kg/60W-I ;

3. Teratogenicity: mice: 250 mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 62.90

2. Molar volume (cm³/mol): 161.3

3. Isotonic specific volume (90.2K): 462.7

4. Surface tension (dyne/cm): 67.6

5. Polarizability (10^-24cm³): 24.93

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: 0

5. Number of tautomers: 5

6. Topological molecule polar surface area 60.2

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 352

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. It is more toxic and irritating than anthraquinone. Can cause skin allergies and cause eczema. The production workshop should be well ventilated and the equipment should be sealed. Protective equipment should be worn during operation.

2. Avoid inhaling the dust of this product and avoid contact with eyes and skin.
　

Storage method

Store in a sealed, cool place away from light.

Packaged in iron drums lined with plastic bags. Net weight per barrel is 25kg or 50kg. Store in a cool, ventilated place. Moisture-proof and sun-proof. Store and transport according to regulations on toxic chemicals.

Synthesis method

1. Nitrification reduction method: Anthraquinone is nitrated with mixed acid to obtain nitroanthraquinone. The reaction product is filtered and washed with hot water until neutral, and then refined with sodium sulfite. Among them, 2-nitroanthraquinone and sodium sulfite generate anthraquinone-2-sodium sulfonate that is easily soluble in water, which is removed by filtering and washing. The obtained 1-nitroanthraquinone is reduced with sodium sulfide to obtain crude 1-aminoanthraquinone, which is refined by adding alkali solution and insurance powder to remove the diaminoanthraquinone, and then oxidized with oxygen, filtered, and dried to obtain the finished product.

2. Anthraquinone sulfonate ammonolysis method: Anthraquinone reacts with fuming sulfuric acid in the presence of mercury sulfate to generate anthraquinone-1-sulfonic acid, which is neutralized with ammonia and then replaced with sodium salt, and then catalyzed by sodium m-nitrobenzene sulfonate Under ammonolysis, 1-aminoanthraquinone is generated, and the finished product is obtained after refining.

Purpose

1. Determine nitrite. Dyes and pharmaceutical intermediates. Organic Synthesis. 2. Important dye intermediates. It can be used to produce reduced khaki 2G, reduced red brown R, reduced olive green B, olive T, olive R, reduced gray M, dispersed red 3B, as well as reactive brilliant blue KN-R and reactive brilliant blue M-BR.

1-chloroanthraquinone

Structural formula

Business number	01SX
Molecular formula	C14H7ClO2
Molecular weight	242.66
label	1-chloroanthraquinone, α-Chloroanthraquinone, α-chloroanthraquinone, Aromatic aldehydes, ketones and their derivatives

Numbering system

CAS number:82-44-0

MDL number:MFCD00001189

EINECS number:201-421-4

RTECS number:CB6150000

BRN number:1912752

PubChem number:24892317

Physical property data

1. Properties: yellow needle crystal, industrial product is light yellow powder.

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 162

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

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

19. Solubility: Soluble in acetic acid, nitrobenzene, amyl alcohol and Hot benzene, slightly soluble in hot ethanol, insoluble in water. It is gray-yellow in concentrated sulfuric acid.

Toxicological data

1. Acute toxicity:

Mouse intravenous LD50: 56 mg/kg;

2. Neurotoxicity: Rabbit eye test: 500 mg/24HREACTION;

Ecological data

None

Molecular structure data

1. Molar refractive index: 63.56

2. Molar volume (cm³/mol): 171.0

3. Isotonic specific volume (90.2K ): 471.9

4. Surface tension (dyne/cm): 58.0

5. Polarizability (10^-24cm³)：25.19

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomersAmount: None

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 352

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 stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

Poisonous. The raw material anthraquinone can cause allergic eczema, rhinitis, and bronchial asthma. The reaction equipment should be sealed and the workshop should be well ventilated.

Storage method

Stored sealed and protected from light. Packed in iron drums lined with plastic bags, net weight per drum is 50~100kg. Should be stored in a dry, ventilated place, protected from sun and moisture. Store and transport according to general toxic chemicals regulations.

Synthesis method

Anthraquinone is nitrated with a mixed acid of sulfuric acid and nitric acid, and then sulfonated with sodium sulfite to generate sodium anthraquinone-1-sulfonate. The hydrochloric acid solution of sodium chlorate is dropped into the boiling state for chlorination, filtered, and dried to obtain the finished product.

Purpose

Used as an intermediate for anthraquinone vat dyes and other anthraquinone dyes, such as vat brown BR dye.

2-amino-6-ethoxybenzothiazole

Structural formula

Business number	027P
Molecular formula	C9H10N2OS
Molecular weight	194.25
label	2-amino-6-ethoxybenzothiazole, 6-Ethoxy-2-benzothiazolamine, 2-Amino-6-ethoxybenzothiazole

Numbering system

CAS number:94-45-1

MDL number:MFCD00005788

EINECS number:202-333-9

RTECS number:None

BRN number:None

PubChem number:24890970

Physical property data

1. Properties: powder

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 160-163

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

6. Boiling point ( ºC, 8mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): Not determined

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

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

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: Undetermined

Toxicological data

None

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 56.11

2. Molar volume (cm³/mol): 149.0

3. Isotonic specific volume (90.2K ): 410.7

4. Surface tension (dyne/cm): 57.6

5. Polarizability (10-24cm3): 22.24

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: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 76.4

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 179

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 sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

None

2,5-Dichlorobenzoic acid

Structural formula

Business number	0146
Molecular formula	C7H4Cl2O2
Molecular weight	191
label	2,5-Dichlorobenzoic acid, Pesticides in Chinese (Simplified Chinese); Aliphatic carboxylic acids and their derivatives

Numbering system

CAS number:50-79-3

MDL number:MFCD00002416

EINECS number:200-065-7

RTECS number:DG6825000

BRN number:973353

PubChem number:24848693

Physical property data

1. Properties: White needle-like crystalline powder. Partially volatilized in steam.

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

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

4. Melting point (ºC): 154.4°C (lit.)

5. Boiling point (ºC, normal pressure): 301 °C (lit.)

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

7. Refractive index: Not determined

8. Flash point (ºC): 300-302°C

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60 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: Soluble in ethanol and ether, soluble in hot water (<0.1 g/100 mL at 19 ºC).

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 1200mg/kg; mouse intraperitoneal LD50: 237mg/kg 2. Mutagenicity: mutation testing system – not other specifiedTEST systems: bacteria – Salmonella typhimurium: 1mg/L

Ecological data

None

Molecular structure data

None

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

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. Uncertain chemical bond stereocenterAmount: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a dry place away from light. Storage and transportation according to regulations on toxic chemicals.

Synthesis method

1. Phosgene method: 2,5-dichlorobenzoyl chloride is obtained by reacting p-dichlorobenzene and phosgene, and then hydrolyzed.

2. The chloromethylation method is obtained by reacting p-dichlorobenzene with paraformaldehyde and then oxidizing it with potassium permanganate. The yield of chloromethylation of p-dichlorobenzene was 53.4%, and the yield of the third step oxidation reaction was 83%

3. The trichlorobenzene method uses 1,2,4-trichlorobenzene as raw material to prepare 2,5-dichlorobenzonitrile and then undergoes alkaline hydrolysis.

4. Benzoyl chloride method is obtained by chlorination and hydrolysis of benzoyl chloride. The chlorination temperature of benzoyl chloride is controlled between 35-45°C. The main component of the chloride obtained is 2,5-dichlorobenzoyl chloride (content 65%). Then, in the presence of concentrated sulfuric acid, it is chlorinated at 40-45°C. Hydrolyzed at 50℃.

5. Dichlorobenzene carbon tetrachloride method.

Purpose

As an intermediate in organic synthesis. It is used to synthesize the herbicides legumin and dicaoping. This pesticide has less harmful effects and is not affected by rainy weather.

p,p’-Didi Didi

Structural formula

Business number	01H3
Molecular formula	C14H10Cl4
Molecular weight	320.04
label	4,4-Didi Didi, 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane, 2,2-Bis(4-chlorophenyl)-1,1-dichloroethane, 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane, p,p’-TDE, 2,2-Bis(4-chlorophenyl)-1,1-dichloroethane, Organochlorine pesticides

Numbering system

CAS number:72-54-8

MDL number:MFCD00000851

EINECS number:200-783-0

RTECS number:KI0700000

BRN number:1914072

PubChem number:24891742

Physical property data

1. Character: white crystal

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 94-96

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): 11

9. Specific rotation (º): Uncertain

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

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

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

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

14. Critical Temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

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

15. p>

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

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

19. Dissolution Properties: Soluble in ethanol and carbon tetrachloride

Toxicological data

Acute toxicity: Rat oral LD50: 113 mg/kg; Mouse oral LDLo: 600 mg/kg; Rabbit Administration onto the skin LD50: 1200 mg/kg; Hamster oral LD50: >5 mg/kg; tumorigenic : Rat oral TDLo: 54 gm/kg/78W-C; Mouse oral TDLo: 39 gm/kg/2Y-C;

Mutagenicity: Mouse embryo morphological transformation test system: 28400 nmol/L; Mouse Serratia marcescens host-mediated test system: 1500 mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 79.65

2. Molar refractive index: 79.65

2.Volume (cm³/mol): 233.1

3. Isotonic volume (90.2K): 465.2

4. Surface tension (dyne/cm) : 44.6

5. Polarizability (10-24cm3): 31.57

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: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 218

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 stored in a sealed, cool, dry and dark place.

Synthesis method

Prepared from o-bromochlorobenzene.

Purpose

Anti-neoplastic drugs used to treat adrenocortical cancer.

Rubiacin

Structural formula

Business number	01H2
Molecular formula	C14H8O4
Molecular weight	240.21
label	1,2-dihydroxy-9,10-anthracenedione, 1,2-Hydroxyanthraquinone, Alizarin, 1,2-dihydroxy, 1,2-dihydroxyricinone, 1,2-Dihydroxyanthraquinone, 1,2-Dihydroxy-9,10-anthracenedione, Mordant Red 11, Pigment red 83, Anti-inflammatory

Numbering system

CAS number:72-48-0

MDL number:MFCD00001201

EINECS number:200-782-5

RTECS number:CB6580000

BRN number:1914037

PubChem number:24845856

Physical property data

1. Properties: orange-red crystal or ocher yellow powder

2. Density (g/mL, 20/4℃): 1.06

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

4. Melting point (ºC): 289.5

5. Boiling point (ºC, normal pressure): 430^SU

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

7. Refractive index: Uncertain

8. Flash point (ºC): 430 (subl.)

9. Specific optical rotation (º): Uncertain

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

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

12. Saturation vapor pressure (kPa, 60 ºC): Uncertain

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil and water (octanol /water) distribution coefficient: Uncertain

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

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

19. Solubility: Easily soluble in hot methanol and ether at 25°C. Soluble in benzene, glacial acetic acid, pyridine, carbon disulfide, slightly soluble in water

Toxicological data

Acute toxicity: oral LD50 of wild birds: 316 mg/kg; mutagenicity: Salmonella Mutation in microorganismsTEST SYSTEM: 100 ug/plate; Bacillus subtilis DNA repairTEST SYSTEM: 2 mg/disc; Rat liver Unscheduled DNA synthesisTEST SYSTEM: 10 mg /L; Salmonella Mutation in microorganismsTEST SYSTEM: 100 ug/plate;

Ecological data

None

Molecular structure data

1. Molar refractive index: 62.43

2. Molar volume (cm³/mol): 155.9

3. Isotonic specific volume (90.2K ): 465.2

4. Surface tension (dyne/cm): 79.2

5. Polarizability (10-24cm3): 24.74

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: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 16

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 378

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. Stable properties under normal temperature and pressure.

2. It is irritating. When using, avoid inhaling the dust of this product and avoid contact with eyes and skin.

Storage method

1. Seal and store.

Synthesis method

1. In nature, alizarin is found in the roots of madder. Melt anthraquinone-2-sulfonic acid with caustic soda and potassium chlorate or potassium nitrate, then pour the melt into hot water, and then use hydrochloric acid to precipitate alizarin: 9g potassium chlorate, 30g anthraquinone-2-sulfonate Dissolve sodium acid and 110g of sodium hydroxide in 110ml of water, and heat and react 25g in an autoclave at 170°C. After cooling, the reaction product was extracted with water several times, 150 ml each time. The water extract was filtered, and the filtrate was acidified with hydrochloric acid. After cooling, the precipitated precipitate is suction-filtered, washed, and dried to obtain about 20g of alizarin.

Purpose

1. Acid-base indicator. Used as drip reagent for aluminum, indium, mercury, zinc and zirconium. Stain for in vivo staining of nervous tissue and protozoa.

2.Rubicin has an inhibitory effect on the growth of Staphylococcus aureus and can inhibit the permeability of rat skin connective tissue. It is similar to rutin. Similar, may have anti-inflammatory effects. It can be safely used as cosmetic coloring and lipstick coloring without any side effects. Combined with some phenolic hydroxyl groups and aniline derivatives, it can be used as a non-irritating oxidative hair dye additive to make the color soft and lasting.

Methoxychlorine

Structural formula

Business number	01H1
Molecular formula	C16H15Cl3O2
Molecular weight	345.65
label	1,1,1-Trichloro-2,2-bis-p-methoxyphenylethane, 1,1,1-Trichloro-2,2-bis(4-methoxyphenyl)ethane, methoxychlor, Marlate,Metox, 1,1,1-Trichloro-2,2-di(4-methoxyphenyl)ethane, 2,2-Bis(4-methoxyphenyl)-1,1,1-trichloroethane, DMDT, Organochlorine pesticides

Numbering system

CAS number:72-43-5

MDL number:MFCD00000803

EINECS number:200-779-9

RTECS number:KJ3675000

BRN number:2057367

PubChem number:24896655

Physical property data

1. Properties: The original drug is white or creamy yellow block or flake solid

2. Density (g/mL, 25/4℃): 1.41

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

4. Melting point (ºC): 86-88 (pure product), industrial product is about 77℃

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): 11

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain Confirm

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

18. Explosion Lower limit (%, V/V): Uncertain

19. Solubility: Easily soluble in benzene, xylene and other organic solvents, soluble in ethanol and petroleum, insoluble in water (0.1mg /L)

Toxicological data

Acute oral administration in ratsLD50 > 10000mg/kg (6000mg/kg), acute oral administration in rats SkinLD50 >10000mg/kg. The no-effect dose in rats was 500 mg/kg for 30 days, and the no-effect dose in the 2-year feeding test was 200 mg/kg. The no-effect dose in the 1-year feeding test for dogs was 300 mg/kg. Animal tests showed no teratogenic, carcinogenic, or mutagenic effects. MallardLD50 >2000mg /kg > Crane and quail > 5000mg /kg > Pheasant > 5000mg /kg. Rainbow cicadaLC50 is 45μg/L (24h), bee LDS . It is 165.5μg/piece.

Ecological data

None

Molecular structure data

None

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: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 279

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

Mildly irritating to rabbit skin and eyes.

Storage method

Store in a cool, ventilated and dry place, and do not mix with food, feed, beverages and other items.

Synthesis method

Prepared from the condensation of anisole and trichloroacetaldehyde.

Methoxychlor is produced by condensing anisole and trichloroacetaldehyde in the presence of fuming sulfuric acid or aluminum trichloride.

Purpose

1. An organochlorine pesticide. This product is a non-systemic contact and stomach poisoning insecticide with slight aphidicide or acaricidal activity. Its biological activity range is roughly the same as that of DDT. Because it has little or no tendency to accumulate in body fat or be secreted into milk, it is recommended for fly control in dairies and dairy cows. This product can also be used to prevent and control household sanitary pests, animal ectoparasites, vegetable and fruit tree pests, replacing DDT. The maximum allowable residual amount is: 2 mg/kg for grain, 14 mg/kg for fruit trees, and 100 mg/kg for feed. The ban period before harvest is 7 to 21 days. For example, when using 25% EC to control poplar loopers and aphid weevils in poplar and jujube trees, spray at 625 to 1250 mg/L.

2.Organochlorine pesticides. It has contact and stomach poisoning effects, no systemic effect, wide insecticidal spectrum, low toxicity to humans and animals, no cumulative effect in the organism, and is easily decomposed by multifunctional oxidase and converted into water-soluble non-toxic excreta. It can be used for field crops, fruit trees, vegetables and other crops to control corn borers, bridge-building insects, bean beetles, pea weevils, fruit tree borers, codling moths, Japanese beetles, small weevils, canopy caterpillars, and fruitFlies, leafhoppers, stink bugs, vegetable leaf flea beetles, diamondback moths, cucumbers, seed flies and other pests. It can also be used to control ectoparasites and sanitary pests in livestock.

Acre hydrochloride

Structural formula

Business number	01H0
Molecular formula	C4H7ClN4O
Molecular weight	162.58
label	4-amino-5-amine carbonyl hydrochloride, 4-Aminoimidazole-5-carbonamide hydrochloride, Acre hydrochloride, 4-Amino-5-imidazolecarboxamide hydrochloride, AICA, 4-Amino-5-imidazolecarboxamidhydrochloride, 4-Aminoimidazole-5-carboxamide hydrochoride

Numbering system

CAS number:72-40-2

MDL number:MFCD00012704

EINECS number:200-778-3

RTECS number:NI3911000

BRN number:3701645

PubChem number:24891305

Physical property data

1. Properties: White needle-like crystals.

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

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

4. Melting point (ºC): 255-256 (decomposition)

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

6. Boiling point (ºC, 5.2 kPa): 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: Soluble in water.

Toxicological data

Mutation in microorganismsTEST SYSTEM: 10 mmol/L/20H;

Ecological data

None

Molecular structure data

1. Molar refractive index: 31.94

2. Molar volume (cm³/mol): 81.9

3. Isotonic specific volume (90.2K ): 715.8

4. Surface tension (dyne/cm): 103.2

5. Polarizability (10-24cm3): 12.66

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Hydrogen bondNumber of receptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 13

6. Topological molecules Polar surface area 97.8

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 126

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

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

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 2

Properties and stability

Storage method

Store in a sealed, cool and dry place.

Synthesis method

None

Purpose

1. Pharmaceutical intermediates. Used in the production of nitridine and acarmine. Biochemical research. Nucleic acid synthesis.

ethinylestradiol methyl ether

Structural formula

Business number	01GZ
Molecular formula	C21H26O2
Molecular weight	310.44
label	Ethinyl Estradiol Methyl Ether, mestranol, 17α-Ethynylestradiol 3-methyl ether, 3-Methoxy-17α-ethynylestradiol, 17α-Ethynyl-1,3,5(10)-estratriene-3, 17β-diol 3-methyl ether

Numbering system

CAS number:72-33-3

MDL number:MFCD00003689

EINECS number:200-777-8

RTECS number:RC8960000

BRN number:2625905

PubChem ID:None

Physical property data

1. Properties: Uncertain

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 153-155 (lit.)

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific optical rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

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

19. Solubility: Uncertain

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 91.10

2. Molar volume (cm³/mol): 269.4

3. Isotonic specific volume (90.2K ): 715.8

4. Surface tension (dyne/cm): 49.8

5. Polarizability (10-24cm3): 36.11

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 23

8. Surface charge: 0

9. Complexity: 519

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 5

12. Number of uncertain atomic stereocenters: 0

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

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

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

Synthesis method

None

Purpose

Mainly used for ovarian insufficiency, amenorrhea, functional uterine bleeding, menopausal syndrome, etc.