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| CAS No.: | 86-29-3 |
|---|---|
| Name: | Diphenylacetonitrile |
| Article Data: | 132 |
| Cas Database | |
| Molecular Structure: | |
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|
|
| Formula: | C14H11N |
| Molecular Weight: | 193.248 |
| 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: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 23.79000 |
| LogP: | 3.34208 |
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Diphenylacetonitrile
| Conditions | Yield |
|---|---|
| With samarium diiodide In tetrahydrofuran for 2h; Ambient temperature; | 100% |
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at 25℃; for 1h; Inert atmosphere; | 100% |
| Conditions | Yield |
|---|---|
| With copper diacetate; 1,2-bis-(dicyclohexylphosphino)ethane In tetrahydrofuran at 20℃; for 12h; Catalytic behavior; Mechanism; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; | 99% |
| With bis(trichloromethyl) carbonate; triethylamine In chloroform at 50℃; for 2h; | 87% |
| With palladium diacetate; Selectfluor; acetonitrile at 20℃; for 18h; | 84% |
| Conditions | Yield |
|---|---|
| With iodine; lithium carbonate In dichloromethane at 35℃; for 5h; | 99% |
| With titanium tetrachloride In dichloromethane at 0℃; for 2h; | 93% |
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- 86-29-3
Diphenylacetonitrile
| Conditions | Yield |
|---|---|
| With trifluoromethylsulfonic anhydride; Triphenylphosphine oxide In dichloromethane; 1,2-dichloro-ethane for 0.0833333h; Ambient temperature; | 98% |
| With 4-nitro-1-((trifluoromethyl)sulfonyl)-1H-imidazole; triethylamine In acetonitrile at 20℃; for 0.166667h; Inert atmosphere; Sealed tube; | 78% |
| Conditions | Yield |
|---|---|
| IrH5(P-(i-Pr)3)2 In toluene at 150℃; for 12h; | 98% |
| Conditions | Yield |
|---|---|
| With iodine; lithium carbonate In dichloromethane at 35℃; for 5h; | 98% |
| With tris(pentafluorophenyl)borate In acetonitrile at 20℃; for 1h; | 93% |
| With zinc trifluoromethanesulfonate In nitromethane at 100℃; for 5.5h; | 90% |
| With 3-dodecyl-2-iodo-1-methyl-1H-imidazol-3-ium hexafluoroantimonate; iodine In nitromethane at 20℃; for 2h; Inert atmosphere; | 46% |
| Conditions | Yield |
|---|---|
| With gold(III) chloride In dichloromethane at 20℃; for 0.0833333h; Reagent/catalyst; Time; Inert atmosphere; | 96% |
| Conditions | Yield |
|---|---|
| With P(i-BuNCH2CH2)3N; sodium hexamethyldisilazane; palladium diacetate In toluene at 100℃; for 6h; | 93% |
| With potassium phosphate; dicyclohexyl-({2-[2-(dicyclohexylphosphanyl)phenyl]-phenyl})-phosphane; palladium diacetate In 1,4-dioxane at 80℃; for 24h; Inert atmosphere; Sealed tube; | 89% |
| With potassium hydroxide In water at 45℃; for 17h; | 84% |
| With caesium carbonate; triphenylphosphine; palladium dichloride In N,N-dimethyl-formamide at 130℃; for 2h; Phenylation; | 44% |
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid; trifluoroacetic anhydride; sodium nitrite at 20℃; nitrosative cleavage; | 93% |
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Consensus Reports
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%.
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%.
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. |
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