Diphenylacetonitrile

Structural formula

Business number	01WJ
Molecular formula	C14H11N
Molecular weight	193
label	Diphenylacetonitrile, herbicide

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:86-29-3

MDL number:MFCD00001862

EINECS number:201-662-5

RTECS number:AL9800000

BRN number:1911160

PubChem number:24866727

Physical property data

1. Physical property data

1. Character:White crystal.

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):76 ℃

5. Boiling point (ºC,Normal pressure):181℃

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Unsure

8. Flashpoint (ºC):120 °C

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (Rat caliberLD50：3500mg/kg;

Mouse abdominal cavity LD50: 200mg/kg; Mouse vein LD50: 100mg/kg;

MammalsLD5O:3500 mg/kg;

2. Chronic toxicity/Carcinogenicity:

Mouse caliber TDL0: 61 mg/kg/78W-I; Mouse subcutaneous TDL0 ：464mg/kg

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 60.11

2. Molar volume (m³/mol）：179.4

3. isotonic specific volume (90.2K):465.0

4. Surface Tension (dyne/cm):45.0

5. Polarizability（10^-24cm³):23.83

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 207

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

None yet

sp; Isotonic specific volume (90.2K):465.0

4. Surface Tension (dyne/cm):45.0

5. Polarizability（10^-24cm³):23.83

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 207

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

None yet