diphenylacetonitrile

structural formula

• 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