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1,3,5-Trichlorobenzene 1,3,5-Trichlorobenzene

Published by BDMAEE on 2024-01-30 | Permalink

Structural formula

Business number	02XS
Molecular formula	C6H3Cl3
Molecular weight	181.45
label	Symmetric trichlorobenzene, Trichlorobenzene, Sym-trichlorobenzene, 1,3,5-Trichloro-benzen, Ai3-22031, Benzene,1,3,5-trichloro-, s-Trichlorobenzene, Trichloro-1,3,5benzene, 1,3,5-TCB

Numbering system

CAS number:108-70-3

MDL number:MFCD00000585

EINECS number:203-608-6

RTECS number:DC2100100

BRN number:1635233

PubChem ID:None

Physical property data

1. Characteristics: white crystal with special smell. ^[1]

2. Melting point (℃): 63.4^[2]

3. Boiling point (℃): 208.5 ^[3]

4. Relative density (water = 1): 1.356 (100℃) ^[4]

5 .Relative vapor density (air=1): 6.26^[5]

6. Saturated vapor pressure (kPa): 1.33 (78.0℃)^[6]

7. Critical pressure (MPa): 3.72^[7]

8. Octanol/water partition coefficient: 4.19^{[8 ]}

9. Flash point (℃): 107^[9]

10. Ignition temperature (℃): 577^[10]

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

12. Gas phase standard entropy (J·mol^-1·K^-1): 362.83

13. Gas phase standard hot melt (J·mol^-1·K^-1): 129.17

Toxicological data

1. Acute toxicity: rat oral LD50: 800mg/kg; mouse oral LD50: 3350mg/kg; mouse abdominal LD50: 2260mg/kg;

2. Other multiple doses Toxicity: Oral TDLo in rats: 7380mg/kg/13W-C;

3. Parenteral dominant lethality test of mutagenic insects: 10ppm; Dominant lethality test of skin contact with insects: 10ppm; mouse intraperitoneal micronucleus test: 425mg/kg/24H;

4. Acute toxicity ^[12] LD50: 800mg/kg (orally in rats); 2260mg/kg (orally in mice)

5. Irritation ^[13]

Rabbit transdermal: 500mg (24h), mild stimulation.

Rabbit eye: 100mg, mild irritation.

6. Mutagenicity ^[14] Micronucleus test: mice were given 425mg/kg intraperitoneally (24h)

Ecological data

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

Molecular structure data

1. Molar refractive index: 40.93

2. Molar volume (cm³/mol): 125.2

3. Isotonic specific volume (90.2K ): 314.8

4. Surface tension (dyne/cm): 39.9

5. Polarizability (10-24cm3): 16.22

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: 9

8. Surface charge: 0

9. Complexity: 63.3

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^[15] Stable

2. Incompatible substances^[16] Strong oxidizing agent

3. Conditions to avoid contact^[17] Heating

4. Polymerization Hazards^[18] No polymerization

5. Decomposition products^[19] Hydrogen chloride

Storage method

Storage Precautions^[20] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants 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. Pyrolysis method: The dried nontoxic body of 666 is heated in a pyrolysis kettle to obtain trichlorobenzene, and a large amount of hydrogen chloride is produced as a by-product.

2. Alkaline hydrolysis method: Trichlorobenzene is obtained by heating the nontoxic body of 666 with lime milk, and a large amount of calcium chloride liquid is produced as a by-product. The trichlorobenzene obtained by the above two methods is a mixture of three isomers: 1,2,4-trichlorobenzene; 1,3,5-trichlorobenzene; 1,2,3-trichlorobenzene. , 4-trichlorobenzene is the main component. Among the trichlorobenzene produced by the lime milk method, the content of 1,2,4-trichlorobenzene is more than 75%, and 1,2,3-trichlorobenzene accounts for about 20%.

Purpose

1. Can be used as a solvent to prepare pesticides, dyes, medicines, electrolytes, lubricants, etc. Used in organic synthesis, pesticide and dye synthesis.

2. Used in organic synthesis, pesticide and dye synthesis. ^[21]

3,5-Dimethylaniline 3,5-Xylidine

Published by BDMAEE on 2024-01-30 | Permalink

Structural formula

Business number	02XR
Molecular formula	C8H11N
Molecular weight	121.18
label	1-Amino-3,5-xylene, 5-amino-m-xylene, 5-Amino-m-xylene, 3,5-Dimethylaniline, 1-Amino-3,5-dimethylbenzene, Nitrogen-containing compound solvents, stabilizer, analytical reagents, aromatic compounds

Numbering system

CAS number:108-69-0

MDL number:MFCD00007813

EINECS number:203-607-0

RTECS number:ZE9625000

BRN number:507051

PubChem number:24848222

Physical property data

1. Properties: yellow oily liquid.

2. Density (g/mL, 20/4℃): 0.9706

3. Melting point (ºC): 7~9.8

4. Boiling point ( ºC, normal pressure): 220.5~221

5. Refractive index (20ºC): 1.5578

6. Flash point (ºC): 93

7. Flash point (ºC): 317

8. Explosion upper limit (%, V/V): 7.0

9. Explosion lower limit (%, V/V): 1.0

10. Solubility: Slightly soluble in water, soluble in ethanol, ether, chloroform, benzene and acid solutions.

Toxicological data

1. Acute toxicity: Rat oral LD50: 707mg/kg; Mouse oral LD50: 421mg/kg;

2. Mutagenicity: Microbial Salmonella typhimurium mutation: 1mg/plate ;

3. Its toxicity is similar to that of aniline, forming methemoglobin, causing tissue hypoxia, and causing damage to the central nervous system, cardiovascular system and other organs. Strong damage to the central nervous system and liver. It has a weak effect on blood and can also cause dermatitis.

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies. Since it is alkaline, special attention should also be paid to plants. Special attention should also be paid to vegetables, soil and water organisms.

Molecular structure data

1. Molar refractive index: 40.13

2. Molar volume (cm³/mol): 124.2

3. Isotonic specific volume (90.2K ): 308.3

4. Surface tension (dyne/cm): 37.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.91

Compute chemical data

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

2.�Number of � bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Mutator variation Number of structures: None

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 80.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxides. Steam and air can form explosive mixtures, which may cause combustion and explosion hazards when exposed to open flames or high heat.

2. Exist in mainstream smoke.

3. Highly toxic!

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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

None

Purpose

Used as intermediates, solvents, stabilizers and analytical reagents in the dye, pigment and pharmaceutical industries.

3,5-Xylenol 3,5-Xylenol

Published by BDMAEE on 2024-01-30 | Permalink

Structural formula

Business number	02XQ
Molecular formula	C8H10O
Molecular weight	122.16
label	1-hydroxy-3,5-dimethylbenzene, 1,3-dimethyl-5-hydroxybenzene, 3,5-dimethylphenol, 3,5-Dimethylphenol, 5-Hydroxy-m-xylene, 1-Hydroxy-3,5-dimethylbenzene, sym-m-Xylenol, Steel rolling cold rolling oil additives, phenolic solvents, aromatic compounds

Numbering system

CAS number:108-68-9

MDL number:MFCD00002307

EINECS number:203-606-5

RTECS number:ZE6475000

BRN number:774117

PubChem number:24862066

Physical property data

1. Characteristics: white crystal.

2. Boiling point (ºC, 101.3kPa): 222

3. Boiling point (ºC, 13.3kPa): 155

4. Boiling point (ºC, 2.67 kPa): 117.5

5. Melting point (ºC): 63.4

6. Relative density (g/mL, 25/25ºC, solid): 1.115

7. Relative density (g/mL, 80/4ºC): 0.968

8. Flash point (ºC): 109

9. Kinematic viscosity (m²/s, 80ºC): 0.0250×10^-4

10. Kinematic viscosity (m²/s, 120ºC): 0.01075×10 ^-4

11. Kinematic viscosity (m²/s, 160ºC): 0.00635×10^-4

12. Heat of evaporation (KJ/mol): 49.34

13. Heat of generation (KJ/mol): 244.64

14. Heat of combustion (KJ/mol) : 4335.72

15. Critical temperature (ºC): 442.4

16. Vapor pressure (kPa, 62ºC): 0.133

17. Solubility: hardly soluble In water, miscible with ethanol, chloroform, ether, benzene, etc. Soluble in sodium hydroxide aqueous solution.

18. Refractive index at room temperature (n²⁵): 1.5130²⁵

19. Relative density (25℃, 4℃ ): 0.968⁸⁰

20. Relative density (20℃, 4℃): 0.9705⁷⁴

21. Crystal phase Phase standard combustion heat (enthalpy) (kJ·mol^-1): -4332.8

22. Crystal phase standard claim heat (enthalpy) (kJ·mol^-1): -244.4

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4415.6

24. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -161.5

25. Gas phase standard��(J·mol^-1·K^-1): 391.80

26. Gas phase standard free energy of formation (kJ·mol^{– 1}): -39.3

27. Gas phase standard hot melt (J·mol^-1·K^-1): 152.70

Toxicological data

1. Skin/eye irritation: Standard Draize test: rabbit, skin contact: 250μg, severity of reaction: severe.

2, acute toxicity: Rat LD50: 608mg/kg; Rats inhaled LC:> 4mg/m ^{3 ;}

mice Oral LD50: 900mg/kg; Mouse oral LD50: 477g/kg;

Mouse abdominal LD50: 146mg/kg; Rabbit oral LD50: 1313mg/kg;

3. Chronic toxicity/carcinogenicity: Rat skin contact TDLo: 4000mg/kg/20W-I;

4. Steam is irritating to the eyes and respiratory mucosa.

Ecological data

BOD5 (five-day biological oxygen demand): 0.82 ThOD: 2.619 This substance is harmful to the environment. Special attention should be paid to the pollution of air, water environment and water sources.

Molecular structure data

1. Molar refractive index: 37.78

2. Molar volume (cm³/mol): 120.4

3. Isotonic specific volume (90.2K ): 297.5

4. Surface tension (dyne/cm): 37.2

5. Dielectric constant:

6. Dipole moment (10^-30C·m): 5.57

7. Polarizability: 14.97

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: 10

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 80.6

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 strong oxides. Corrosive and toxic. Can burn when exposed to open fire.

2. Exist in oriental tobacco leaves and mainstream smoke.

Storage method

Stored 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

1. Distillate mixed xylenol, collect the 218-222°C fraction, and obtain industrial grade 3,5-xylenol through cooling, crystallization, and centrifugal separation. Then recrystallize with toluene to obtain a finished product with a purity of 98%. M-xylene is sulfonated with concentrated sulfuric acid at 185°C, neutralized at 60-90°C, alkali fused at about 350°C, acidified with sulfuric acid, and finally distilled under reduced pressure to obtain 3,5-xylenol with a yield of 65 %.

2. Tobacco: OR, 26.

Purpose

Used in the production of pesticides, rubber accelerators, antioxidants, drugs, spices, phenolic resins, etc. It is also used as an additive for steel rolling and cold rolling oil to extend the service life of cold rolling oil.

3,5,5-Trimethyloxazolidine-2,4-dione 3,5,5-Trimethyloxazolidine-2,4-dione

Published by BDMAEE on 2024-01-30 | Permalink

Structural formula

Business number	03KX
Molecular formula	C6H9NO3
Molecular weight	143.14
label	Trimethyldione, Trimethazolidinedione, 3,5,5-trimethyloxazolidine-2,4-dione, 3,5,5-Trimethyloxazole-2,4-dione, Trimethadione, Heterocyclic compounds

Numbering system

CAS number:127-48-0

MDL number:MFCD00047084

EINECS number:204-845-8

RTECS number:RQ2100000

BRN number:None

PubChem number:24899914

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 33.29

2. Molar volume (cm³/mol): 122.2

3. Isotonic specific volume (90.2K ): 293.9

4. Surface tension (dyne/cm): 33.4

5. Polarizability (10^-24cm³): 13.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 46.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 197

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

None

Synthesis method

None

Purpose

None

3,4,5-trihydroxybenzoate n-Propyl 3,4,5-trihydroxybenzoate

Published by BDMAEE on 2024-01-29 | Permalink

Structural formula

Business number	03E2
Molecular formula	C10H12O5
Molecular weight	212.20
label	propyl gallate, 3,4,5-Trihydroxybenzoic acid n-propyl ester, Propyl benzoate, Propyl-3,4,5-trihydroxybenzoate, Propyl gallate, Ranitidine Impurity B, Propyl gallate, propyl gallate, 3,4,5 – 3-hydroxy benzoic acid n-propyl, times the acid ester, propyl -3,4,5 – 3-hydroxy benzoic acid ester, gallic acid ester, Ranitidine impurity B, propylgallate, Antioxidants, Feed additives, food additives

Numbering system

CAS number:121-79-9

MDL number:MFCD00002196

EINECS number:204-498-2

RTECS number:LW8400000

BRN number:1877976

PubChem number:24898394

Physical property data

1. Properties: White to light brown crystalline powder or milky white needle-like crystals, odorless and slightly bitter.

2. Melting point (℃): 150

3. Water solubility (g/100mL, 25 ºC): 0.35

4. Solubility: easily soluble Insoluble in ethanol, acetone and ether, insoluble in chloroform, fat and water.

Toxicological data

Low toxicity, median lethal dose (rat, oral) LD50: 3800mg/kg. Irritating.

Ecological data

None

Molecular structure data

1. Molar refractive index: 52.93

2. Molar volume (cm³/mol): 155.6

3. Isotonic specific volume (90.2K): 436.7

4. Surface tension (dyne/cm): 62.0

5. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 20.98

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 14

6. Topological molecule polar surface area 87

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 206

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12.��Determine the number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. The color becomes darker when iron and iron salts are present. Solubility at 25°C: 0.35g/100ml in water, 103g/100g in ethanol, and 83g/100g in ether. The solubility in cottonseed oil is 1.23g/100g at 30℃, and the solubility in lard at 45℃ is 1.14g/100g. Low toxicity. Decomposes above 150℃. Light can promote its decomposition. It is relatively stable in heat, easily soluble in ethanol, ether, acetone, and insoluble in chloroform, aliphatic hydrocarbons and water. It is relatively stable to heat and is helpful for decomposition when exposed to light. It turns purple or dark green when exposed to copper and iron ions, and is hygroscopic.

Storage method

Stored sealed in a cool, dry place away from light.

Synthesis method

1. Obtained from the esterification of gallic acid and propanol. Add gallic acid, propanol, benzene, sulfuric acid and p-toluenesulfonic acid to the glass-lined reaction pot, heat and dehydrate, recover benzene, and leave for 2 hours. Pour into water and leave for 24 hours. The crude product is obtained by filtration. The crude product is dissolved in ethanol and filtered. The filtrate is added to water to crystallize, filtered and dried to obtain the finished product. 1. Preparation of gallic acid
Gallnut contains 50% to 70% tannin , Gallic acid can be obtained by enzymatic or hydrolysis of tannins.
(1) Fermentation method Crush the air-dried gallnuts to 0.5-1.0cm, sieve out the insect powder, and extract with 4 times the water at 40-60°C for 18 hours; use the reverse cycle method to extract a total of 4 times , so that the final extract liquid reaches a relative density of 1.058; the extract liquid is decolorized with 5% activated carbon at 50-60°C for 4 hours with thermal insulation and stirring; filter while hot, and wash the filter residue 4 times with water. Combine the filtrate and washing liquid, concentrate under reduced pressure at 60°C to obtain a 30% to 35% tannin solution; cool it to room temperature, add Aspergillus niger seeds with 2% of the total liquid volume, and ferment at about 30°C for 8 to 9d, wash the precipitate with clean water to obtain crude gallic acid, and then recrystallize to obtain the finished product.
(2) Hydrolysis method Add 280kg 95% sulfuric acid to 1670kg 20% tannin solution, stir and hydrolyze at 105°C for 6 hours, or add 150kg 95% sulfuric acid to 1670kg 20% tannin solution, and stir at 133 The reaction was stirred for 2 hours at ~135°C and 0.18~0.20MPa. Cool the reactant to 10°C: precipitate crystals and separate the crude product; then dissolve it in water at 70-80°C, add activated carbon with 5% of the total liquid volume, keep stirring for 10 minutes, and filter while hot; cool the filtrate to room temperature and let it stand 12h, crystallize and separate to obtain the first decolorized fine product; recrystallize it once with the same method to obtain the second decolorized fine product, and obtain 200kg of finished product after drying.
2. Synthesis of PG
In a flask with a water separation device, add 0.1 mol gallic acid, 0.3 mol propanol, 20 mL benzene or 60-80°C petroleum ether and 0.01-0.04 mol p-toluenesulfonic acid , heat and reflux until no obvious water comes out; put the reaction mixture (light purple-red) under normal pressure and then evaporate the excess propanol and water-carrying agent under reduced pressure; with constant stirring, pour the remainder into cold water while it is hot After suction filtration, it was washed with dilute alkali solution and water until neutral, then decolorized, recrystallized with water, and dried at 80°C to obtain white needle-shaped crystals with a melting point of 147~148°C, with a yield of 87.2%~89.5%.
Using 70% perchloric acid instead of p-toluenesulfonic acid, the yield is 88.1% to 88.6%.

Purpose

1. This product is a food and feed additive. It is used as an oxidizing agent for grease, lard, etc. It has strong antioxidant effect, but has the disadvantage of coloring. The dosage is less than 0.1g/kg. When used as a feed antioxidant, the maximum dosage is 100ppm. Can also be used in cosmetics. The oral LD50 in rats is 3.8g/kg.

2.PG is also an oil-soluble antioxidant that is allowed to be used in my country and widely used abroad. The antioxidant capacity of PG on lard is stronger than that of BHA or BHT. When mixed with BHA and BHT, synergists are added to achieve the strongest antioxidant effect. However, the antioxidant effect of pasta products is not as strong as BHA and BHT. Our country stipulates that it can be used in edible oils and fats, fried foods, biscuits, instant noodles, quick-cooked rice, canned nuts, dried fish products and cured meat products, with a maximum usage of 0.1g/kg.

3.Oil-soluble antioxidant. The antioxidant capacity of PG on lard is stronger than that of BHA or BHT. When mixed with BHA or BHT, synergists are added to achieve the strongest antioxidant effect. Our country stipulates that it can be used in edible fats and oils, fried foods, biscuits, instant noodles, quick-cooked rice, canned nuts, dried fish products and cured meat products, with a maximum usage of 0.1g/ kg.
4.Used as an antioxidant for nitrile-phenolic and other adhesives. It can also be used as a food antioxidant and preservative in oils, baked goods, dried fish, biscuits, instant noodles, canned food, jams, preserves, dairy products, bread, ham, juice, etc. The maximum dosage in terms of fat shall not exceed 0.1g/kg. When used together with BHA or BHT, the total amount of BHA or BHT shall not exceed 0.1g/kg, and the total amount of PG shall not exceed 0.05g/kg.

2-Amino-5-methyl-1,3,4-thiadiazole 2-Amino-5-methyl-1,3,4-thiadiazole

Published by BDMAEE on 2024-01-29 | Permalink

Structural formula

Business number	02WX
Molecular formula	C3H5N3S
Molecular weight	115.16
label	5-Methyl-1,3,4-Thiadiazol-2-Amine

Numbering system

CAS number:108-33-8

MDL number:MFCD00003110

EINECS number:203-573-7

RTECS number:XI3500000

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 224-225

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

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

7. Refractive index (_D²⁰): Not determined

8. Flash Point (ºC): Undetermined

9. Specific rotation (ºC): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Mouse oral LD50: >1mg/kg; Mouse abdominal LD50: 400mg/kg; Quail oral LD50: >316mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 29.88

2. Molar volume (cm³/mol): 83.9

3. Isotonic specific volume (90.2K ): 242.2

4. Surface tension (dyne/cm): 69.4

5. Polarizability (10-24cm3): 11.84

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: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 80

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 67.2

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

None

Synthesis method

None

Purpose

Used in the synthesis of dyes and azole drugs.

3,5-Dimethyl-1-hexyn-3-ol 3,5-Dimethyl-1-hexyn-3-ol

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	02VF
Molecular formula	C8H14O
Molecular weight	126.20
label	dimethylhexynol, Dimethylhexynol, (CH3)2CHCH2C(CH3)(OH)C≡CH, Multifunctional solvents, paraffin additives, Wetting agent intermediates

Numbering system

CAS number:107-54-0

MDL number:MFCD00008941

EINECS number:203-500-9

RTECS number:None

BRN number:None

PubChem number:24856811

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20/20℃): 0.8545

3. Relative vapor density (g/mL, air=1): 4.34

4. Melting point (ºC): -68

5. Boiling point (ºC, normal pressure): 150-151

6. Refractive index (20ºC): 1.434

7. Flash point (ºC): 44

8. Vapor pressure (mmHg, 20ºC): 4.5

9. Solubility: Slightly soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 38.39

2. Molar volume (cm³/mol): 142.2

3. Isotonic specific volume (90.2K ): 338.6

4. Surface tension (dyne/cm): 32.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.22

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 129

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

None

Synthesis method

This product has something in common with the production methods of other acetylenic alcohols. It can be obtained by reacting acetylene with ketones or aldehydes.

Purpose

Can be used as a volatile surfaceIntermediates of demulsifiers, viscosity reducers, retardants, herbicides, demulsifiers, glass cleaners, paraffin additives, defoaming agents, and wetting agents. It can also be used as a stabilizer for solvents and chlorination of organic compounds.

Tert-octylamine 1,1,3,3-Tetramethylbutylamine

Published by BDMAEE on 2024-01-26 | Permalink

Structural formula

Business number	02VA
Molecular formula	C8H19N
Molecular weight	129.24
label	2,4,4-Trimethyl-2-pentylamine, Tert-alkyl octylamine, tert-octylamine, 1,1,3,3-Tetramethylbutylamine, 2,4,4-Trimethyl-2-pentylamine, 2-Amino-2,4,4-trimethylpentane, tert-Octylamine, (CH3)3CCH2C(CH3)2NH2

Numbering system

CAS number:107-45-9

MDL number:MFCD00008053

EINECS number:203-491-1

RTECS number:EO3850000

BRN number:1732753

PubChem number:24898029

Physical property data

1. Characteristics: Colorless liquid , with a strong ammonia smell.

2. Density (g/mL,25℃）：0.81

3. Relative vapor density (g /mL,air=1):4.46

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,normal pressure):137-143

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (_D²⁰)：Undetermined

8. Flashpoint (ºC): 32

9. Specific optical rotation (ºC): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, 25ºC):1.33

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

14. Critical temperature (ºC): Undetermined

2. Molar volume(m³/mol )：164.3

3. isotonic ratio(90.2K）：369.6

4. Surface Tension（dyne/cm)：25.5

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 16.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 1

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 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 87.2

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 strong oxidants, acids, acid chlorides, and acid anhydrides.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acids, etc., 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

Used as rubber accelerator, pesticide, dye, and intermediate in pharmaceutical manufacturing.

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7. Polarizability: 16.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 1

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 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 87.2

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 strong oxidants, acids, acid chlorides, and acid anhydrides.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acids, etc., 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

Used as rubber accelerator, pesticide, dye, and intermediate in pharmaceutical manufacturing.

3,6-Dihydroxypyridazine 3,6-Dihydroxypyridazine

Published by BDMAEE on 2024-01-25 | Permalink

Structural formula

Business number	03GJ
Molecular formula	C4H4N2O2
Molecular weight	112
label	Maleic acid hydrazide; maleic acid hydrazide; bud inhibitor; green acid, Plant Growth Regulator

Numbering system

CAS number:123-33-1

MDL number:MFCD00006665

EINECS number:204-619-9

RTECS number:UR5950000

BRN number:112223

PubChem ID:None

Physical property data

1. Properties: white crystal

2. Decomposition temperature (℃): 260

3. Melting point (℃): 296~298

4. Density (g/mL, 25℃): 1.60

5. Solubility: Solubility in water at 25℃ is about 0.6 %, solubility in ethanol is 0.1% and in dimethylformamide is 2.4%. Its sodium, potassium and ammonium salts and organic phosphates are easily soluble in water. It begins to decompose when heated to 260°C. Soluble in hot water, slightly soluble in hot ethanol.

Toxicological data

Rat acute oral LD₅₀ 1400mg/kg, its sodium salt is 6950mg/kg, and diethylamine salt is 2340mg/kg. No irritating effect. Rats fed with ingredients containing 5% of the original drug showed no symptoms of poisoning for 2 years, and no teratogenic, carcinogenic or mutagenic properties were found. Low toxicity to fish, fish LC₅₀75mg/L. Non-toxic to bees.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 26.19

2. Molar volume (cm³/mol): 72.7

3. Isotonic specific volume (90.2K ): 225.5

4. Surface tension (dyne/cm): 92.5

5. Polarizability (10^-24cm³): 10.38

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 143

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

Contains irritating substances. Irritating to eyes, respiratory tract and skin. Wear suitable protective clothing, gloves and use protective glasses or a face shield.

Storage method

None yet

Synthesis method

It is derived from the reaction of maleic anhydride and hydrazine hydrate. Put water and 40% hydrazine hydrate into the reaction pot, add 30% hydrochloric acid dropwise while stirring and cooling, control the temperature below 20°C until the pH value is 6.2-6.4, add cisbutyleneElenic anhydride, slowly raise the temperature to 106-110°C, reflux for 2 hours, cool to 5°C, filter, wash the filter cake with ice water to pH 4.8-5.1, dry to obtain maleic hydrazide, yield 97% .

Purpose

1. In agriculture, it is a selective herbicide and temporary plant growth inhibitor. The pesticide can enter the plant through the leaf cuticle and reduce photosynthesis; osmotic pressure and evaporation can strongly inhibit the growth of buds. It is used to prevent potatoes, onions, garlic and radishes from sprouting during storage, and has the effect of inhibiting crop growth and prolonging flowering. It can also be used for weeding in non-arable land. The tautomerism of this product is 3,6-Dihydroxypyridazine. It is an intermediate of the sulfonamide drug sulfamethoxazine.

2. Plant growth regulator. Inhaled through leaves or roots, it is transmitted through xylem and phloem, inhibiting cell division and inhibiting plant growth. 0.1%～0.05% liquid can control grasses and weeds in lawns, orchards and waterside; 0.025% liquid can inhibit the germination of onions and potatoes during storage; 0.1%～0.05 % liquid inhibits and delays the growth of tobacco lateral buds and protects citrus seedlings from frost damage.

3,7-Dimethyl-1-octanol 3,7-Dimethyl-1-octanol

Published by BDMAEE on 2024-01-24 | Permalink

Structural formula

Business number	02SV
Molecular formula	C10H22O
Molecular weight	158.28
label	Tetrahydrogeraniol

Numbering system

CAS number:106-21-8

MDL number:MFCD00002936

EINECS number:203-374-5

RTECS number:RH0900000

BRN number:1719638

PubChem number:24865691

Physical property data

1. Properties: colorless liquid with sweet rose aroma.

2. Density (g/mL, 25℃): 0.828

3. Relative vapor density (g/mL, air=1): 5.4

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 9mmHg): 98-99

7. Refractive index: 1.436

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): <0.01

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

19. Solubility: Soluble in ethanol, most non-volatile oils, mineral oil and Propylene glycol, insoluble in glycerol and water.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H; 2. Acute toxicity: rat oral LD50: >5mg/kg; Rabbit skin contact LD50: 2400mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 49.82

2. Molar volume (cm³/mol): 191.8

3. Isotonic specific volume (90.2K ): 441.4

4. Surface tension (dyne/cm): 28.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.75

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 78.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Generally obtained by hydrogenation of geraniol or citronellol.

Purpose

Spices. Mainly used for preparing citrus flavors. In the United States, it is mainly used in baked goods, non-alcoholic beverages, gums, candies, cold drinks, pickled foods, etc.