BDMAEE – Page 162

3-(Trifluoromethyl)phenyl isocyanate

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	048J
Molecular formula	C8H4F3NO
Molecular weight	187
label	Pesticide intermediates; aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:329-01-1

MDL number:MFCD00002020

EINECS number:206-341-3

RTECS number:NR0200000

BRN number:744880

PubChem number:24849812

Physical property data

1. Physical property data

Properties: colorless transparent liquid

Density (g/mL, 25/ 4℃): 1.359

Relative vapor density (g/mL, air=1): Not available

Melting point (ºC): – 26

Boiling point (ºC, normal pressure): 54

Boiling point (ºC, 5.2kPa): Not available

Refractive index: 1.467

Flash point (ºC): 59

Specific rotation (º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Oil and water (octanol/water) Log value of partition coefficient: Not available

Explosion upper limit (%, V/V): Not available

Explosion lower limit (%, V /V): Not available

Solubility: Insoluble in water.

Toxicological data

2. Toxicological data:

Acute toxicity: LD50: 975 mg/kg (rat oral) LC50: 3600 mg/m3 (rat inhalation).

Ecological data

3. Ecological data:

1. Other harmful effects: This substance is harmful to the environment. Do not let this substance enter the environment. .

Molecular structure data

1. Molar refractive index: 40.91

2. Molar volume (cm³/mol): 148.8

3. Isotonic specific volume (90.2K ): 349.2

4. Surface tension (dyne/cm): 30.2

5. Polarizability (10^-24cm³)：16.21

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: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 29.4

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 220

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

This product is toxic and highly irritating to the mucous membranes of human eyes and respiratory organs. Absorption through the skin can cause poisoning. The maximum allowable concentration in the air in the workplace is 0.14 mg/m3.

Storage method

None

Synthesis method

The preparation method is to add 3-trifluoromethylaniline and chlorobenzene in a reaction bottle and stir to make it Mix and dissolve, cool to 0~10°C, add dry hydrogen chloride to make it saturated, then add N, N-diisobutyl chloromethylamide, heat to 50°C and keep for 30 minutes, then add phosgene, and pass through After a certain amount of phosgene is added, the reaction ends. Nitrogen is introduced to drive out the hydrogen chloride and remaining phosgene in the material. After the hydrogen chloride and remaining phosgene are driven out, the material is distilled and desolvated to obtain the finished product.

Purpose

Mainly used as pharmaceutical and pesticide intermediates.

2-fluoro-4-nitroaniline

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	04HJ
Molecular formula	C6H5FN2O2
Molecular weight	156.11
label	Aromatic nitro compounds

Numbering system

CAS number:369-35-7

MDL number:MFCD00034560

EINECS number:206-719-8

RTECS number:None

BRN number:None

PubChem number:24885306

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 126-130

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 37.02

2. Molar volume (m³/mol）：107.7

3. isotonic specific volume (90.2K):295.7

4. Surface Tension (dyne/cm):56.7

5. Polarizability（ 10^-24cm³ ):14.67

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: none

6. Topological molecule polar surface area 71.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 159

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

Isobutyl butyrate

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05JW
Molecular formula	C8H16O2
Molecular weight	144.21
label	2-Methyl-1-propanol butyrate; 2-methylpropyl butyrate; isobutyl n-butyrate, 2-Methyl-1-propyl butyrate, n-Butyric Acid Isobutyl Ester, 2-Methyl-1-butylbutanoate

Numbering system

CAS number:539-90-2

MDL number:MFCD00027134

EINECS number:208-729-8

RTECS number:ET5020000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/ cm³, 25/4℃): 0.8606

3. Relative Steam density (g/cm³, air=1): 5

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, Normal pressure): 157

6. Relative density (20℃, 4℃): 0.8623

7. Refractive index: 1.403

8. Flash point ( ºF): 114

9. Refractive index at room temperature (n²⁰): 1.4045

10. Refractive index at room temperature (n²⁵): 1.4005

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

12. Saturated vapor pressure (kPa, 55.1ºC): Undetermined

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

14. Critical temperature (ºC): 337.85

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in ethanol and most non-volatile oils, slightly soluble in water, insoluble in glycerol

Toxicological data

1. Skin/eye irritation data: Standard Draize test rabbit direct contact with skin: 500mg/24HREACTION SEVERITY: Mild;

2. Acute toxicity: Rat oral LD50: >5gm/kg, No detailed description except the lethal dose;

Rabbit oral LD50: 9520mg/kg, no detailed description except the lethal dose;

Rabbit dermal LD50: >5gm/kg, except No details other than lethal dose;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 40.84

2. Molar volume (cm³/mol): 164.4

3. Isotonic specific volume (90.2K ): 372.5

4. Surface tension (dyne/cm): 26.3

5. Polarizability (10^-24cm³): 16.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 97.4

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is produced by the esterification of butyric acid and isobutanol in the presence of concentrated sulfuric acid.
It is obtained by enzymatic synthesis of a mixture of isobutanol and butyric acid from pig pancreas under anhydrous conditions.

Purpose

GB 276011996 stipulates that edible spices are allowed to be used. Mainly used to prepare peach, apricot and berry flavors.

Triphenyl antimony

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	067T
Molecular formula	C18H15Sb
Molecular weight	353.07
label	triphenylantimony, Antimony(III)triphenyl, Triphenylstibine, (C6H5)3Sb

Numbering system

CAS number:603-36-1

MDL number:MFCD00003000

EINECS number:24889648

RTECS number:WJ1400000

BRN number:3608108

PubChem number:210-037-6

Physical property data

Physical property data:
1. Character:White crystal

2. Relative density: 1.4343

3. Flashpoint (℃):>110

4. Melting point (℃):50

5. Boiling point (ºC):377 (decomposition)

Toxicological data

None

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

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: 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: 19

8. Surface charge: 0

9. Complexity: 202

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. Basic properties

White crystal. Stable in air. Soluble in most organic solvents, slightly soluble in ethanol, insoluble in water. Relative density1.4343 (1.4998). Melting point 50℃ (46～63℃). Boiling point 377℃ (decomposition). Flash point＞110℃. poisonous. Irritating.

Storage method

2. Storage

Keep sealed.

Synthesis method

None

Purpose

3. Purpose

Catalyst for the conversion of trienes into aromatics and hydrogenation of aromatics. Polymerization inhibitor. Lubricant additives. Dechlorination reaction.

3-(Trifluoromethyl)benzoyl fluoride

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	048H
Molecular formula	C8H4F4O
Molecular weight	192.11
label	m-trifluoromethylbenzoyl fluoride, 3-(trifluoromethyl)-benzoylfluorid, 3-(TRIFLUOROMETHYL)BENZOYL FLUORIDE, M-TRIFLUOROMETHYLBENZOYL FLUORIDE

Numbering system

CAS number:328-99-4

MDL number:None

EINECS number:206-340-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.4341

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

2. Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 36.79

2. Molar volume (m³/mol）：143.4

3. isotonic specific volume (90.2K):319.3

4. Surface Tension (dyne/cm):24.5

5. Polarizability（10^-24cm³):14.58

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: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 199

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

borneol

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05A5
Molecular formula	C10H18O
Molecular weight	154.25
label	borneol, 2-Titriol, 1,7,7-Trimethyl-2-endo-hydroxy-bicyclo[2.2.1]heptan, endo-Hydroxybornane, endo-2-Hydroxycamphane, alcohol solvent

Numbering system

CAS number:507-70-0

MDL number:MFCD00066426

EINECS number:208-080-0

RTECS number:None

BRN number:1903042

PubChem number:24892028

Physical property data

1. Properties: White, translucent crystals with camphor and pine aroma.

2. Density (g/ cm³, 25/4℃): 1.01

3. Relative steam density (g/cm³, air=1): 5.3

4. Melting point (ºC): 208

5. Boiling point (ºC, normal pressure): 212~214

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

7. Refractive index: Undetermined

8. Flash point (ºC): 65

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 alcohol and ether, slightly soluble in water.

Toxicological data

1. Acute toxicity: Rat oral LD50: 500 mg/kg, no detailed instructions except lethal dose;

Mouse oral LD50: 1059 mg/kg, no detailed instructions except lethal dose ;

Rabbit oral LDLo: 2gm/kg, no details except lethal dose;

2. Mutagenicity data: DNA repairTEST system: Bacteria – Bacillus subtilis: 10 mg/disc.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 45.85

2. Molar volume (cm³/mol): 155.3

3. Isotonic specific volume (90.2K ): 381.2

4. Surface tension (dyne/cm): 36.2

5. Polarizability (10^-24cm³): 18.17

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.7

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:

6. Topological molecular polar surface area (TPSA): 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 185

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 3

13. Determine the stereocenter of chemical bonds Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Found in tobacco leaves.

3. (+)-borneol naturally occurs in lavender oil, scented perilla oil, rosemary oil and some camphor oils. (-)-borneol is found in essential oils such as coriander oil, citronella oil, and turpentine.

4. It has certain toxicity, irritation and allergic reactions.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Prepared by dissolving camphor in ethanol and reducing it with metallic sodium or with new ecological hydrogen.
2. Synthesis: α-pinene is first treated with hydrogen chloride, and after molecular rearrangement, it generates chloroborneol. After treatment with alkali, it becomes pinene, and then it is added with acetic acid to transform into isoacetic acid. Bornyl ester is obtained by saponification and hydrolysis of isobornyl acetate and its isoform structure; method two: first convert α-pinene into chloroborneol, and then undergo Grignard reaction, oxidation, and hydrolysis. Made into borneol.

Purpose

1. GB 2760-1996 stipulates that edible spices are allowed to be used. Mainly used for preparing mint, white lemon and nut flavors. 2. Used as biochemical reagents and also in the pharmaceutical industry. 3. Widely used in the preparation of rosemary, lavender and other flavors, and used in combination In pharmaceuticals, etc. 4. It is also mainly used in fragrances such as cleaners, detergents, insect repellents, and inks. 5. Used as a special additive for therapeutic cosmetics. Used in toilet water, etc.

Methyl ethyl sulfide

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	06RH
Molecular formula	C3H8S
Molecular weight	76.16
label	Ethyl methyl sulfide, Methyl ethyl sulfide, 1-(Methylsulfanyl)ethane, (Methylthio)ethane

Numbering system

CAS number:624-89-5

MDL number:MFCD00009268

EINECS number:210-868-4

RTECS number:None

BRN number:1696871

PubChem number:24845742

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 0.841

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

4. Melting point (ºC): -106

5. Boiling point (ºC, normal pressure): 66-67

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

7. Refractive index _(n²⁰_D): 1.4403

8. Flash Point (ºC): -15

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. 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: Insoluble in water, soluble in ethanol, soluble in ether and chloroform.

Toxicological data

None

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 23.94

2. Molar volume (cm³/mol): 92.0

3. Isotonic specific volume (90.2K ): 202.1

4. Surface tension (dyne/cm): 23.2

5. Polarizability (10^-24cm³): 9.49

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 25.3

7. Number of heavy atoms: 4

8. Surface charge: 0

9. ComplexDegree: 7.2

10. Number of isotope atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters :0

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

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bond units Quantity:1

Properties and stability

1. Keep away from oxides.

2. Exist in smoke.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None

Purpose

Used in organic synthesis.

1,2-Difluoro-4-nitrobenzene

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	04HH
Molecular formula	C6H3F2NO2
Molecular weight	159.09
label	3,4-difluoronitrobenzene, 3,4-Difluoronitrobenzene, aromatic fluoride

Numbering system

CAS number:369-34-6

MDL number:MFCD00007198

EINECS number:206-718-2

RTECS number:CZ5710000

BRN number:1944996

PubChem number:24857335

Physical property data

一 , physical property data

Traits ：Light yellow transparent liquid

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 80-81

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.508-1.510

Flash Point (ºC): 80

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 32.78

2. Molar volume (m³/mol）：109.6

3. isotonic specific volume (90.2K):277.0

4. Surface Tension (dyne/cm):40.6

5, Polarizability（10^-24cm³): 12.99

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: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 159

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

Pharmaceutical intermediates.

Ethyl Levulinate

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05JV
Molecular formula	C7H12O3
Molecular weight	144.17
label	Ethyl 4-oxopentanoate

Numbering system

CAS number:539-88-8

MDL number:MFCD00009209

EINECS number:208-728-2

RTECS number:OI1700000

BRN number:507641

PubChem number:24887428

Physical property data

1. Properties: colorless to light yellow liquid

2. Density (g/ cm³, 25/4℃): 1.012

3. Relative vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 203~205

6. Boiling point (ºC, 8kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.423

8. Flash point (ºC): 90

9. Specific rotation (º): Undetermined

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

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

12 . Saturated vapor pressure (kPa, 55.1ºC): 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

Solubility: Undetermined

Toxicological data

1. Skin/eye irritation data: Standard Draize test rabbit direct contact with skin: 500mg/24HREACTION SEVERITY: Mild;

2. Acute toxicity: Rat oral LD50: >5gm/kg, No detailed description except the lethal dose;

Rabbit transdermal LD50: >5gm/kg, no detailed description except the lethal dose;

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 36.28

2. Molar volume (cm³/mol): 144.6

3. Isotonic specific volume (90.2K ): 340.4

4. Surface tension (dyne/cm): 30.6

5. Polarizability (10^-24cm³): 14.38

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 3

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 10

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: 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. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Exist in tobacco leaves and smoke.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. It is produced by the direct esterification of levulinic acid and ethanol in benzene or toluene in the presence of sulfuric acid.

Purpose

GB 2760-96 stipulates the permitted food spices.

2,5-bis(trifluoromethyl)aniline

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	048G
Molecular formula	C8H5F6N
Molecular weight	229.13
label	2,5-bis(trifluoromethyl)aniline, 2,5-Transtrifluoromethylaniline, 2,5-Bis(trifluoromethyl)aniline, ALPHA,ALPHA,ALPHA,ALPHA’,ALPHA’,ALPHA’-HEXAFLUORO-2,5-XYLIDINE, 2,5-DI(TRIFLUOROMETHYL)ANILINE, 2,5-BIS(TRIFLUOROMETHYL)ANILINE, TIMTEC-BB SBB000691, 2,5-BIS(TRIFLUOROMETHYL)AMILINE, 2,5-Bis(trifluoromethyl)aniline 98%, 2,5-Bis(trifluoromethyl)aniline98%, 2,5-DI

Numbering system

CAS number:328-93-8

MDL number:MFCD00074940

EINECS number:None

RTECS number:None

BRN number:2653046

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.467

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 70-71

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.432

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Solubility:Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 40.04

2. Molar volume (m³/mol）：158.7

3. isotonic specific volume (90.2K):347.5

4. Surface tension (dyne/cm):22.9

5. Polarizability（10^-24cm³):16.03

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 220

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None