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86-29-3

Basic Information
CAS No.: 86-29-3
Name: Benzeneacetonitrile, alpha-phenyl-
Molecular Structure:
Molecular Structure of 86-29-3 (Benzeneacetonitrile, alpha-phenyl-)
Formula: C14H11N
Molecular Weight: 193.24
Synonyms: Diphenyl acetonitriie;Diphenyl-alpha-cyanomethane;Diphenylmethyl-cyanide;Diphenyl acetonitrile;α-Phenylbenzylcyanide;α-phenyl-phenylacetonitrile;Diphenyl-α-cyanomethane;α-Cyanodiphenylmethane;alpha-Phenylbenzeneacetonitrile;Diphenyl-.alpha.-cyanomethane;Benzeneacetonitrile,R-phenyl-;Diphenatrile;alpha-Cyanodiphenylmethane;alpha-Phenylbenzylcyanide;Benzeneacetonitrile, .alpha.-phenyl-;Acetonitrile, diphenyl-;alpha-Phenylphenylacetonitrile;2,2-diphenylacetonitrile;
EINECS: 201-662-5
Density: 1.076 g/cm3
Melting Point: 71-73 °C(lit.)
Boiling Point: 322.3 °C at 760 mmHg
Flash Point: 151.6 °C
Solubility: Soluble in alcohol, ether
Appearance: white to creamy or faint yellow crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
Transport Information:
PSA: 23.79000
LogP: 3.34208
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  • Diphenylacetonitrile

  • Casno:

    86-29-3

    Diphenylacetonitrile

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  • Casno:

    86-29-3

    Diphenylacetonitrile

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  • Diphenylacetonitrile

  • Casno:

    86-29-3

    Diphenylacetonitrile

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  • high purity Diphenylacetonitrile   cas no.86-29-3

  • Casno:

    86-29-3

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  • Diphenylacetonitrile

  • Casno:

    86-29-3

    Diphenylacetonitrile

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Consensus Reports

Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.

Specification

The Diphenylacetonitrile with CAS registry number of 86-29-3 is also known as Diphenyl-alpha-cyanomethane. The IUPAC name is 2,2-Diphenylacetonitrile. It belongs to product categories of Pharmaceutical Intermediates; Aromatic Nitriles; C10 to C27; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 201-662-5. In addition, the formula is C14H11N and the molecular weight is 193.24. This chemical is a white crystal.

Physical properties about Diphenylacetonitrile are: (1)ACD/LogP: 3.30; (2)ACD/LogD (pH 5.5): 3.3; (3)ACD/LogD (pH 7.4): 3.3; (4)ACD/BCF (pH 5.5): 189.12; (5)ACD/BCF (pH 7.4): 189.12; (6)ACD/KOC (pH 5.5): 1483.54; (7)ACD/KOC (pH 7.4): 1483.54; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.584; (11)Molar Refractivity: 60.11 cm3; (12)Molar Volume: 179.4 cm3; (13)Surface Tension: 45 dyne/cm; (14)Density: 1.076 g/cm3; (15)Flash Point: 151.6 °C; (16)Enthalpy of Vaporization: 56.41 kJ/mol; (17)Boiling Point: 322.3 °C at 760 mmHg; (18)Vapour Pressure: 0.000282 mmHg at 25 °C.

Preparation of Diphenylacetonitrile: it is prepared by reaction of 2,2-diphenyl-acetamide. The reaction needs reagents bis(trichloromethyl) carbonate, triethylamine and solvent CHCl3 at the temperature of 50 °C for 2 hours. The yield is about 87%.

Diphenylacetonitrile is prepared by reaction of 2,2-diphenyl-acetamide.

Uses of Diphenylacetonitrile: it is used to produce benzophenone. The reaction occurs with reagents O2, K2CO3 and solvents dimethylsulfoxide, H2O at ambient temperature. The yield is about 95%.

Diphenylacetonitrile is used to produce benzophenone.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2
2. InChI: InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
3. InChIKey: NEBPTMCRLHKPOB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 unreported 3500mg/kg (3500mg/kg)   "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 155, 1971.
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD691-490,
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04134,
rat LD50 oral 3500mg/kg (3500mg/kg)   Residue Reviews. Vol. 10, Pg. 97, 1965.