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3009-97-0

Basic Information
CAS No.: 3009-97-0
Name: N-Phenylglycinonitrile
Article Data: 56
Molecular Structure:
Molecular Structure of 3009-97-0 (N-Phenylglycinonitrile)
Formula: C8H8N2
Molecular Weight: 132.165
Synonyms: Acetonitrile,(phenylamino)- (9CI);Acetonitrile, anilino- (8CI);Glycinonitrile, N-phenyl-(6CI,7CI);(Phenylamino)acetonitrile;1-Anilinoacetonitrile;Anilinoacetonitrile;N-(Cyanomethyl)aniline;N-(Phenylamino)acetonitrile;NSC 7611;Phenylglycine nitrile;
EINECS: 221-129-0
Density: 1.112 g/cm3
Melting Point: 40 °C
Boiling Point: 303.5 °C at 760 mmHg
Flash Point: 137.4 °C
Appearance: yellowish crystalline low melting solid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36/37
PSA: 35.82000
LogP: 1.69508
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  • CAS:3009-97-0 C8H8N2

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    3009-97-0

    CAS:3009-97-0 C8H8N2

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Specification

The Acetonitrile, anilino- (8CI) with CAS registry number of 3009-97-0 is also known as (Phenylamino)acetonitrile. The IUPAC name is 2-Anilinoacetonitrile. Its EINECS registry number is 221-129-0. In addition, the formula is C8H8N2 and the molecular weight is 132.16. This chemical is a yellow or brown solid and should be stored in sealed containers in cool, dry place and away from oxidizing agents.

Physical properties about Acetonitrile, anilino- (8CI) are: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 3.74; (6)ACD/BCF (pH 7.4): 3.74; (7)ACD/KOC (pH 5.5): 89.42; (8)ACD/KOC (pH 7.4): 89.43; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 40.4 cm3; (14)Molar Volume: 118.7 cm3; (15)Surface Tension: 48.9 dyne/cm; (16)Density: 1.112 g/cm3; (17)Flash Point: 137.4 °C; (18)Enthalpy of Vaporization: 54.38 kJ/mol; (19)Boiling Point: 303.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000924 mmHg at 25 °C.

Preparation of Acetonitrile, anilino- (8CI): it is prepared by reaction of 1,3,5-triphenyl-[1,3,5]triazinane with trimethyl-silanecarbonitrile. The reaction needs reagent TiCl4 and solvent CH2Cl2 at the temperature of 0 °C. The yield is about 61%.

Acetonitrile, anilino- (8CI) is prepared by reaction of 1,3,5-triphenyl-[1,3,5]triazinane with trimethyl-silanecarbonitrile.

Uses of Acetonitrile, anilino- (8CI): it is used to produce N-benzoyl-N-phenyl-glycine nitrile by reaction with benzoyl chloride. The reaction occurs with solvent pyridine at ambient temperature. The yield is about 64%. This chemical is also used as dye intermediate.

Acetonitrile, anilino- (8CI) is used to produce N-benzoyl-N-phenyl-glycine nitrile by reaction with benzoyl chloride.

When you are using this chemical, please be cautious about it. As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)NCC#N
2. InChI: InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2
3. InChIKey: KAXCEFLQAYFJKV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo subcutaneous 55mg/kg (55mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 12, Pg. 447, 1904.