BDMAEE – Page 157

4,4,4-Trifluorobutyric acid ethyl ester

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04HR
Molecular formula	C6H9F3O2
Molecular weight	170.13
label	CF3CH2CH2CO2C2H5, Alicyclic compounds

Numbering system

CAS number:371-26-6

MDL number:MFCD00041398

EINECS number:None

RTECS number:None

BRN number:1769215

PubChem number:24868070

Physical property data

一 , physical property data

Traits ：Light yellow or colorless liquid

Density (g/mL,25/4℃): 1.16

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 127

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.3526

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

Saturation 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 (octanol/water) partition coefficient:Not available

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

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

Dissolve Character: 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: 32.07

2. Molar volume (m³/mol):147.4

3. isotonic specific volume (90.2K):319.2

4. Surface Tension (dyne/cm):21.9

5. Polarizability （10^-24 cm³):12.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 130

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

Used as organic solvent in resist materials; used as solvent in thermosensitive photosensitive resin

3-Nitrophthalimide

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	067Y
Molecular formula	C8H4N2O4
Molecular weight	192.13
label	None yet

Numbering system

CAS number:603-62-3

MDL number:MFCD00041852

EINECS number:210-051-2

RTECS number:None

BRN number:179965

PubChem number:24865885

Physical property data

Physical property data;
1. Melting point (℃):215-220

Toxicological data

None yet

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

5. Molecular property data:

1, Molar refractive index:43.97

2, Molar volume (m³/mol):119.3

3, Isotonic specific volume (90.2K ):348.1

4, Surface tension (dyne/ cm):72.2

5、 Polarizability (10^-24cm³): 17.43

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.5

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: 3

6. Topological molecule polar surface area 92

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 309

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

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None yet

Purpose

None yet

1,4-Difluorobenzene

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05K4
Molecular formula	C6H4F2
Molecular weight	114.09
label	p-difluorobenzene, p-Difluorobenzene

Numbering system

CAS number:540-36-3

MDL number:MFCD00000344

EINECS number:208-742-9

RTECS number:CZ5658000

BRN number:1904541

PubChem ID:None

Physical property data

1. Properties: colorless liquid with pungent odor. ^[1]

2. Melting point (℃): -13^[2]

3. Boiling point (℃): 88.8^[3]

4. Relative density (water = 1): 1.17^[4]

5. Octanol /Water partition coefficient: 2.13^[5]

6. Flash point (℃): -5^[6]

7. Solubility: Insoluble in water, soluble in ethanol, etc. ^[7]

8. Refractive index at room temperature (n²⁰): 1.43422

9. Solubility parameter (J· cm^-3)^0.5: 18.588

10. van der Waals area (cm²·mol^{– 1}): 6.820×10⁹

11. van der Waals volume (cm³·mol^-1): 55.520

12. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -342.42

13. Liquid phase Standard hot melt (J·mol^-1·K^-1): 134.9

14. Critical density (g·cm^-3): 0.381

15. Critical volume (cm³·mol^-1): 299

16 .Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -307.4

17. Gas phase standard entropy (J·mol^-1 ·K^-1): 315.55

18. Gas phase standard free energy of formation (kJ·mol^-1): -252.4

19. Gas phase standard hot melt (J·mol^-1·K^-1): 106.46

Toxicological data

1. Acute toxicity^[8] LC50: 55000mg/m³ (mouse inhalation, 2h )

2. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 26.24

2. Molar volume (cm³/mol): 97.8

3. Isotonic specific volume (90.2K ): 221.5

4. Surface tension (dyne/cm): 26.2

5. Polarizability (10^-24cm³): 10.40

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 54.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine ��Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[9] Stable

2. Incompatible substances^[10] Strong oxidizing agent

3. Polymerization hazard^[11] No polymerization

4. Decomposition products ^[12] Hydrogen fluoride

Storage method

Storage Precautions^[13]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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

Purpose

1. Used as an intermediate in organic synthesis. ^[14]

isotretinoin

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	051F
Molecular formula	C38H42N2O7
Molecular weight	638.76
label	None yet

Numbering system

CAS number:477-57-6

MDL number:None

EINECS number:None

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 ): Undetermined

4. Melting point (ºC): Undetermined

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

Acute toxicity: Orally administered to miceLD50：6400mg/kg, no details except lethal dose;

Mouse transabdominal LD50: 160mg/kg, tumor – has anti-cancer activity;

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:178.12

2、 Molar Volume（m³/mol)：531.1

3、 Isotonic specific volume (90.2K):1350.3

4, Surface tension(dyne/cm):41.7

5、 Polarizability(10^-24cm³）：70.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 8

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 61.9

7. Number of heavy atoms: 46

8. Surface charge: 0

9. Complexity: 979

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

Use and store according to specifications, no decomposition will occur, 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 yet

Purpose

None yet

Benzene sulfinate sulfide

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05AE
Molecular formula	C12H10O5S2
Molecular weight	298.33
label	None yet

Numbering system

CAS number:512-35-6

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

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): 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/Logarial 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

None yet

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:70.84

2、 Molar Volume（m³/mol)：207.2

3、 Isotonic specific volume (90.2K):557.1

4、 Surface tension（dyne/cm）：52.2

5、 Polarizability(10^-24cm³）：28.08

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: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 94.3

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 425

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, 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 yet

Purpose

None yet

m-chlorobenzaldehyde

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05Z1
Molecular formula	C7H5CLO
Molecular weight	140
label	3-Chlorobenzaldehyde, 3-Chlorobenzaldehyde

Numbering system

CAS number:587-04-2

MDL number:MFCD00003350

EINECS number:209-596-9

RTECS number:None

BRN number:507098

PubChem number:24854057

Physical property data

1. Physical property data

1. Properties: colorless or light yellow transparent liquid

2. Density (g/mL, 20/4℃): 1.2410

3. Refractive index (nD20): 1.5641

4. Flash point (℃): 88°C

5. Melting point: 17

6. Boiling point (ºC): 213.5

7. Refractive index at room temperature (n²⁵): 1.5613^25.8

8. The liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -125.9

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 37.90

2. Molar volume (cm³/mol): 113.0

3. Isotonic specific volume (90.2K ): 288.2

4. Surface tension (dyne/cm): 42.2

5. Polarizability (10-24cm3): 15.02

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 17.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 103

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

Chemical properties:

Properties: colorless or light yellow transparent liquid. Boiling point: Soluble in ethanol, ether, benzene and acetone, slightly soluble in water.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

Preparation method: Obtained from m-nitrobenzaldehyde through the following steps: Cool the solution of stannous chloride and concentrated hydrochloric acid to 5°C, slowly add m-nitrobenzaldehyde in batches, stir vigorously, and the reaction process will heat up quickly. to about 100℃. Use ice salt bath to cool to about 2℃, and orange-red color will precipitate.��Crystallize to obtain a paste suspension. Add sodium nitrite aqueous solution from below the liquid surface while stirring, keeping the temperature at 0-5°C. Finally, the solution should turn the starch potassium iodide test paper blue. Add this diazonium salt solution to the cuprous chloride solution at 75°C, mix thoroughly, add concentrated hydrochloric acid, mix well, and leave overnight. Carry out steam distillation, collect the distillate, extract with diethyl ether, and dry the extract with anhydrous calcium chloride. Filter, evaporate the ether and then distill under reduced pressure. Collect the 107-109°C (3.47kPa) fraction to obtain the finished product with a yield of more than 75%.

Purpose

Usage: organic intermediate.

2,4-dimethyl-2-pentanol

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	06RM
Molecular formula	C7H16O
Molecular weight	116.20
label	dimethyl isobutyl carbinol, Isobutyldimethylmethanol, Dimethyl isobutylcarbinol, Isobutyldimethylcarbinol

Numbering system

CAS number:625-06-9

MDL number:MFCD00021811

EINECS number:210-877-3

RTECS number:None

BRN number:1731623

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 0.808

3. Relative density (20℃, 4℃): 0.812

4 . Refractive index at room temperature (n²⁵): 1.415

5. Boiling point (ºC, normal pressure): 133

6. Refractive index at room temperature (n²⁰): 1.417

7. Refractive index: 1.4170

8. Flash point (ºC): 32

9. Specific rotation Degree (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: Undetermined .

Toxicological data

None yet

Ecological data

Do not allow large quantities of products that are slightly harmful to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 35.93

2. Molar volume (cm³/mol): 142.0

3. Isotonic specific volume (90.2K ): 319.8

4. Surface tension (dyne/cm): 25.7

5. Polarizability (10^-24cm³): 14.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

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��: 8

8. Surface charge: 0

9. Complexity: 64.8

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

Keep away from oxides.

Storage method

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

Synthesis method

None yet

Purpose

None yet

Dehydrocostunolactone

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	051E
Molecular formula	C15H18O2
Molecular weight	230.30
label	(3aS,6aR,9aR,9bS)-Decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one

Numbering system

CAS number:477-43-0

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Undetermined

2. Density (g/ m³,25/4℃): 1.09

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,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. Saturation 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) partition coefficient The logarithmic value of : undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None yet

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:65.76

2、 Molar Volume（m³/mol)：210.8

3、 Isotonic specific volume (90.2K):515.9

4、 Surface tension（dyne/cm)：35.8

5、 Polarizability(10^-24cm³）：26.06

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP):2.6

2. Hydrogen Bonding Number of donors: 0

3. Hydrogen Bonding Number of receptors:2

4. Rotatable Number of chemical bonds: 0

5. Interchange Number of isomers:

6. Topological molecules Polar surface area (TPSA):26.3

7. Heavy Atom Quantity: 17

8. Surface Charge ：0

9. Complexity ：432

10, Number of isotope atoms: 0

11. Determine the number of atomic stereocenters:4

12. Uncertain number of atomic stereocenters:0

13. Determine the number of 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

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

Synthesis method

None yet

Purpose

None yet

colorless crystal violet

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	067X
Molecular formula	C25H31N3
Molecular weight	373.53
label	leuco crystal violet, faded crystal violet, colorless crystal violet, Tris(p-dimethylaminophenyl)methane, purple crystal, Leucocrystal Violet, 4,4′,4′′-Methylidynetris(N,N-dimethylaniline), CH[C6H4N(CH3)2]3

Numbering system

CAS number:603-48-5

MDL number:MFCD00008314

EINECS number:210-043-9

RTECS number:None

BRN number:None

PubChem number:24853114

Physical property data

Physical property data:
1. Melting point (℃):175-177

Toxicological data

None yet

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 specialDon’t pay attention.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:122.90

2, Molar volume (m³/mol):346.6

3, Isotonic specific volume (90.2K ):897.3

4, Surface tension (dyne/ cm):44.8

5、 Polarizability (10^-24cm³): 48.72

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 9.7

7. Number of heavy atoms: 28

8. Surface charge: 0

9. Complexity: 370

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

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

1. Storage

Packed in brown glass bottles, refrigerated, protected from light, and stored in dry conditions.

Synthesis method

None yet

Purpose

None yet

p-Toluidine hydrochloride

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	05K3
Molecular formula	C7H10NCl
Molecular weight	143.61
label	4-Methylaniline hydrochloride

Numbering system

CAS number:540-23-8

MDL number:MFCD00035497

EINECS number:208-740-8

RTECS number:XU7525000

BRN number:None

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):243-245

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,55.1ºC): 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

1, acute toxicity: oral administration to ratsLD50: 1285mg/kg, no details except lethal dose;

Rat transperitonealLD50: 265mg/kg, no details except lethal dose;

Mouse transperitonealLD50: 399mg/kg, no details except lethal dose.�;

2 , tumorigenic data: oral administration in miceTDLo：86 gm /kg/78W-C, tumor–carcinogenic RTECS standard, Liver–tumor;

Orally administered to miceTDLo: 43 gm/kg/78W-C, tumor–carcinogenicRTECS standard, liver – tumors;

Ecological data

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

Molecular structure data

None yet

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 62.8

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: 2

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, 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 yet

Purpose

Used for the analysis of ammonium dodecyl benzene sulfonate content, and also used as an additive for ammonium bicarbonate in fertilizers