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CAS No.: | 3009-97-0 |
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Name: | N-Phenylglycinonitrile |
Article Data: | 56 |
Molecular Structure: | |
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: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 36/37 |
PSA: | 35.82000 |
LogP: | 1.69508 |
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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%.
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.
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. |