BDMAEE – Page 160

1,4,9,10-anthracenetetraol

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	051B
Molecular formula	C14H10O4
Molecular weight	242.23
label	Quinocyanine leucosome, 1,4-Dihydroxyanthraquinone leucobody, 1,4,9,10-Tetrahydroxy-anthracene, Leucoquinizarin, Anthracene-1,4,9,10-tetraol

Numbering system

CAS number:476-60-8

MDL number:None

EINECS number:207-507-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Undetermined

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Not OK

4. Melting point (ºC): 151

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

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

7. Refractive Index: Undetermined

8. Flash Point (ºC): Undetermined

9. Specific optical rotation (º): 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 (octanol/Log value of water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

MicroorganismTESTSystemic mutation: bacteria–Salmonella typhimurium:100ug/Tablet

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:69.46

2、 Molar Volume（m³/mol)：151.3

3、 Isotonic specific volume (90.2K):474.9

4、 Surface tension（dyne/cm)：96.9

5、 Polarizability(10^-24cm³）：27.53

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 15

6. Topological molecule polar surface area 80.9

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 278

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

According to specifications�It will not decompose during use and storage and avoid contact with oxides

Storage method

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

None

Purpose

Used as dye intermediate

3-Ethylaniline

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05YZ
Molecular formula	C8H11N
Molecular weight	121
label	m-Ethylaniline, m-Ethylaniline, Amines and anilines, Amines and anilines, Nitrogen-containing compounds

Numbering system

CAS number:587-02-0

MDL number:MFCD00007818

EINECS number:209-594-8

RTECS number:BX9770000

BRN number:636282

PubChem number:24850503

Physical property data

1. Melting point (ºC): -64

2. Boiling point (ºC, normal pressure): 212, 94ºC (0.8kpa)

3. Density (d²⁵₄₎: 0.9896

4. Refractive index (n20/D): 1.555(lit.)

5. Flash point (ºC): 85

6. Solubility: soluble in ethanol and ether.

Toxicological data

None

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 40.03

2. Molar volume (cm³/mol): 124.5

3. etc. Zhangratong (90.2K): 309.7

4. Surface tension (dyne/cm): 38.2

5. Polarizability (10^-24cm³): 15.87

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: 1

5. Number of tautomers: 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. 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. Exist in smoke.

Storage method

None

Synthesis method

None

Purpose

None

Apocynin

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05A8
Molecular formula	C30H44O9
Molecular weight	548.67
label	None yet

Numbering system

CAS number:508-77-0

MDL number:MFCD00003669

EINECS number:208-087-9

RTECS number:None

BRN number:101370

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): Undetermined

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

4. Melting point (ºC):148

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

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

7. Refractive Index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical 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 (octanol/Log value of partition coefficient for water: undetermined

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

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

19. Solubility:Undetermined

Toxicological data

1, acute toxicity: rat intravenouslyLD50: 20mg/kg, no details except lethal dose;

Mouse transabdominal LD50: 12mg/kg, no details except lethal dose;

Mouse transvenousLD50: 2800ug/kg, convulsion or epilepsy;

Mouse brainLD50：41ug/kg, convulsion or epilepsy;

Cat VeinLD50: 95ug/kg, no details except lethal dose;

Cat parenteral LD50: 110ug/kg, no details except lethal dose;

The Cat Classic Unknown PathLDLo: 110ug/kg, no details except 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:140.27

2、 Molar Volume（m³/mol)： 415.7

3、 Isotonic specific volume (90.2K):1154.1

4、 Surface tension（dyne/cm)：59.4

5、 Polarizability(10^-24cm³）：55.61

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP):0. 8

2. Hydrogen Bonding Number of donors: 3

3. Hydrogen Bonding Number of receptors: 9

4. Rotatable Number of chemical bonds: 5

5. Interchange Number of isomers:

6. Topological molecules Polar surface area (TPSA):132

7. Heavy Atom Quantity: 39

8. Surface charge ：0

9. Complexity ：1030

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:12

12. Number of uncertain atomic stereocenters:0

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

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units: 1

Properties and stability

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

Storage method

Stored at 2-8°C in a cool, dry, 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

None

Purpose

None

trifluoromethanesulfonamide

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	04RW
Molecular formula	CH2O2NF3S
Molecular weight	149.09
label	trifluoromethanesulfonamide, trifluoromethanesulfonamide, trifluoromethanethiamin, TRIFLAMIDE, TRIFLUOROMETHANESULFONAMIDE, TRIFLUOROMETHANESULPHONAMIDE, Trifluoromethanesulfonamide,96%, trifluoromethylsulfonamide, Trifluoromethanesulphonamide 98%, Trifluoromethanesulphonamide98%, Trifluoromethanesulphonamide, tech. 96%

Numbering system

CAS number:421-85-2

MDL number:MFCD00068714

EINECS number:431-270-1

RTECS number:None

BRN number:1812099

PubChem number:24882940

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):120-124

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:40.32

2、 Molar volume（m³/mol)：146.9

3、 Isotonic specific volume (90.2K):357.5

4、 Surface tension（dyne/cm)：35.0

5、 Polarizability(10^-24cm³)：15.98

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 68.5

7. Number of heavy atoms: 8

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. 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

9-heptadecanone

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05JZ
Molecular formula	C17H34O
Molecular weight	254.45
label	dioctyl ketone, Octyl ketone

Numbering system

CAS number:540-08-9

MDL number:MFCD00009573

EINECS number:208-734-5

RTECS number:MI3925000

BRN number:1707117

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Relative density (25℃, 4℃): 0.791⁸⁰

3. Relative density (20 ℃, 4℃): 0.805⁶⁰

4. Melting point (ºC): 53

5. Boiling point (ºC, normal pressure): 251.5

p>

6. Refractive index at room temperature (n²⁵): 1.4205⁸⁰

7. Refractive index at room temperature (n²⁰): 1.4284⁶⁰

8. Flash point (ºC): 250-253

9. Specific rotation (º): Undetermined

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

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

12. Saturation 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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Mouse intraperitoneal LDLO: 10gm/kg, behavior – changes in sleep time (including changes in righting reflex);

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: 80.83

2. Molar volume (cm³/mol): 306.2

3. Isotonic specific volume (90.2K ): 713.5

4. Surface tension (dyne/cm): 29.4

5. Polarizability (10^-24cm³): 32.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 14

5. Number of tautomers: 2

6. Topological molecular polar surface area 17.1

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 156

10. Number of isotope atoms: 0

11. Determine the atomsNumber of stereocenters: 0

12. Number of uncertain atom stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14 .The number of uncertain chemical bond stereocenters: 0

15. The 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

None

Purpose

None

3-methyl-2-pentanol

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05TH
Molecular formula	C6H14O
Molecular weight	102.17
label	Sec-Butyl methyl carbinol, spices

Numbering system

CAS number:565-60-6

MDL number:MFCD00004528

EINECS number:209-281-6

RTECS number:None

BRN number:None

PubChem number:24847012

Physical property data

1. Physical property data

1. Density: 0.831 g/mL at 25 °C (lit.

2. Refractive index: n20 /D 1.548(lit.)

3. Flash point (ºC): 105 °F

4. Boiling point (ºC): 134.2

5. Relative Density (20℃, 4℃): 0.8291

6. Refractive index at room temperature (n²⁰): 1.4197

7. Relative density (25℃, 4℃): 0.8248

8. Normal temperature refractive index (n²⁵): 1.4179

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 31.29

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K): 282.3

4. Surface tension (dyne/cm): 25.3

5. Polarizability (10^-24cm³): 12.40

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

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 20.2

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 43.4

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

Flavoxone

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	051A
Molecular formula	C28H12N2O2
Molecular weight	408.41
label	Restore yellow G, Shilin Huang G, Restore yellow 1, flavonoids, Restore yellow 5RC, Pigment Yellow 24

Numbering system

CAS number:475-71-8

MDL number:None

EINECS number:207-498-0

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: orange-yellow powder

2. Density (g/ m³, 25/4℃): Undetermined

3. Relative vapor density (g/cm³, air=1): Not determined

4. Melting point (ºC): Not determined

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Insoluble in acetone, ethanol, chloroform and toluene, slightly soluble in o-chlorophenol and pyridine, soluble in hot nitrobenzene.

Toxicological data

None

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: 123.99

2. Molar volume (cm³/mol): 259.2

3. Isotonic specific volume (90.2K ): 811.2

4. Surface tension (dyne/cm): 95.9

5. Polarizability (10^-24cm³): 49.15

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.4

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 59.9

7. Number of heavy atoms: 32

8. Surface charge: 0

9. Complexity: 773

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

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

It appears blue in alkaline insurance powder reducing solution and green in acidic reducing solution. It is dark orange in concentrated sulfuric acid and yellow precipitate after dilution. It is a weak and brittle cloth type that is difficult to oxidize and will discolor after soaping.

Storage method

Keep it sealed and placed in a ventilated and dry place to avoid contact with other oxides. Sun protection, heat protection and moisture protection.

Synthesis method

Use 1-chloro-2-acetylaminoanthraquinone as raw material, in DMF medium, use copper powder as catalyst to complete the dechlorination and condensation reaction. After copper removal, in concentrated The product is obtained by hydrolysis and ring closing in the presence of sulfuric acid.

Purpose

1. Mainly used for dyeing and printing of cotton, V-C, V/C, polyester/COTTON. It has good affinity for cotton fibers and good level dyeing properties. Since it is difficult to oxidize, it can be oxidized with hydrogen peroxide or sodium perborate to obtain bright and bright colors. Also used in the manufacture of organic pigments.

2. This product is a substitute for restoring golden GOK. It can be used for jig dyeing, suspension pad dyeing and cotton yarn dyeing on cotton cloth. . It can be used for direct printing and discharge printing, and can also be used for green spelling.

1,4-Bis(difluoromethyl)benzene

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	04HL
Molecular formula	C8H6F4
Molecular weight	178.13
label	1,4-Bis(difluoromethyl)benzene, aromatic fluoride

Numbering system

CAS number:369-54-0

MDL number:MFCD01320708

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.312

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure):83-84
Boiling point (ºC, 5.2kPa): Not available

Refractive index: 1.437-1.439

Flash point (ºC): 63
Specific optical rotation (º): Not possible Use

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: 36.74

2. Molar volume (m³/mol）：145.3

3. isotonic specific volume (90.2K):316.2

4. Surface Tension (dyne/cm):22.4

5. Polarizability（10^-24cm³): 14.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 111

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

Psoriasis

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	05A7
Molecular formula	C23H34O8
Molecular weight	438.52
label	G-Strophanthidin, 1β,3β,5,11α,14,19-Hexahydroxy-5β-card-20(22)-enolide

Numbering system

CAS number:508-52-1

MDL number:MFCD00057697

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24897964

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): Undetermined

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

4. Melting point (ºC): Undetermined

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

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

7. Refractive Index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical 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 (octanol/Water) logarithmic value of the partition coefficient: undetermined

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

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

19. Solubility:Undetermined

Toxicological data

1. Acute toxicity: Mouse oral LD50: 32mg/kg, no details except lethal dose;

Cat Meridian VeinLD50: 239mg/kg, no details except lethal dose;

The Unknown Path of the Cat ClassicLDLo: 23ug/kg, no details except 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:108.87

2、 Molar volume（m ³/mol）：

3. Isotonic specific volume ( 90.2K):888.3

4、 Surface tension（dyne /cm)：90.0

5、 Polarizability(10 ^-24cm³）：43.16

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP):0

2. Hydrogen Bonding Number of donors: 6

3. Hydrogen Bonding Number of receptors: 8

4. Rotatable Number of chemical bonds: 2

5. Interchange Number of isomers:

6. Topological molecules Polar surface area (TPSA):148

7. Heavy Atom Quantity: 31

8, Surface charge:0

9. Complexity ：813

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:0

12. Uncertain number of atomic stereocenters:10

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

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units:1

Properties and stability

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

Storage method

Stored at 2-8°C in a cool, dry, 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

None

Purpose

None

p-Trifluoromethylbenzoyl chloride

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	048K
Molecular formula	C8H4Cl3O
Molecular weight	208.57
label	4-Trifluoromethylbenzoyl chloride, 4-Trifluoromethylbenzoyl chloride, 4-(Trifluoromethyl)formyl chloride, p-Trifluoromethylbenzoyl chloride, P-TRIFLUOROMETHYLBENZOYL CHLORIDE, PTF-BOC, TIMTEC-BB SBB003467, 4-(trifluoromethyl)-benzoylchlorid, Benzoyl chloride, 4-(trifluoromethyl)-, p-Toluoyl chloride, alpha,alpha,alpha-trifluoro-, p-Trifluoromethyl benzoic acid chloride, 4-(TRIFLUOROMETHYL)BENZOYL CHL

Numbering system

CAS number:329-15-7

MDL number:MFCD00000694

EINECS number:206-342-9

RTECS number:None

BRN number:391282

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Colorless or yellow liquid

Density (g/mL,25/4℃): 1.404

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

Melting point (ºC): -3

Boiling point (ºC, normal pressure): 188-190

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.467

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 Sex: 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: 41.47

2. Molar volume (m³/mol）：149.3

3. isotonic specific volume (90.2K):348.3

4. Surface Tension (dyne/cm):29.5

5. Polarizability（10^-24cm³):16.44

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: 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: 194

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