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| CAS No.: | 2973-50-4 |
|---|---|
| Name: | 2-Aminobenzyl cyanide |
| Article Data: | 12 |
| Molecular Structure: | |
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|
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| Formula: | C8H8N2 |
| Molecular Weight: | 132.165 |
| Synonyms: | Acetonitrile,(o-aminophenyl)- (7CI,8CI);(2-Aminophenyl)acetonitrile;2-(Cyanomethyl)aniline;o-Aminobenzyl cyanide; |
| EINECS: | 221-015-0 |
| Density: | 1.12 g/cm3 |
| Melting Point: | 69-72 °C |
| Boiling Point: | 302.2 °C at 760 mmHg |
| Flash Point: | 136.5 °C |
| Appearance: | Brown Solid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23/24/25-36/37/38 |
| Safety: | 26-36/37/39-45 |
| PSA: | 49.81000 |
| LogP: | 1.91608 |
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Specification
The Benzeneacetonitrile,2-amino-, with the CAS registry number 2973-50-4, is also known as 2-Cyanophenylacetonitrile. It belongs to Nitrile; Amines; Aromatics. Its EINECS number is 221-015-0. This chemical's molecular formula is C8H8N2 and molecular weight is 132.16. What's more, its IUPAC name is called 2-(2-aminophenyl)acetonitrile.
Physical properties of Benzeneacetonitrile,2-amino- are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.21; (8)ACD/KOC (pH 7.4): 29.36; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 39.95 cm3; (15)Molar Volume: 117.9 cm3; (16)Surface Tension: 52.8 dyne/cm; (17)Density: 1.12 g/cm3; (18)Flash Point: 136.5 °C; (19)Enthalpy of Vaporization: 54.23 kJ/mol; (20)Boiling Point: 302.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00101 mmHg at 25°C.
Uses of Benzeneacetonitrile,2-amino-: it can be used to produce (2-acetylamino-phenyl)-acetonitrile at the ambient temperature. It will need reagent EtiPr2N and solvent tetrahydrofuran with the reaction time 1 hour. The yield is about 81%.
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When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. You should wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: C1=CC=C(C(=C1)CC#N)N
(2)InChI: InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2
(3)InChIKey: LMDPYYUISNUGGT-UHFFFAOYSA-N