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| CAS No.: | 610-66-2 |
|---|---|
| Name: | 2-Nitrophenylacetonitrile |
| Article Data: | 34 |
| Cas Database | |
| Molecular Structure: | |
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|
|
| Formula: | C8H6N2O2 |
| Molecular Weight: | 162.148 |
| Synonyms: | Acetonitrile,(o-nitrophenyl)-(7CI,8CI);(2-Nitrophenyl)acetonitrile;(o-Nitrophenyl)acetonitrile;2-Nitrobenzeneacetonitrile;2-Nitrobenzyl cyanide;o-Nitrobenzacetonitrile;o-Nitrobenzyl cyanide; |
| EINECS: | 210-231-0 |
| Density: | 1.272 g/cm3 |
| Melting Point: | 82-85 ºC |
| Boiling Point: | 304.6 °C at 760 mmHg |
| Flash Point: | 138 °C |
| Solubility: | <0.01 g/100 mL at 20℃ |
| Appearance: | light brown solid |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36-24/25 |
| Transport Information: | UN 3439 |
| PSA: | 69.61000 |
| LogP: | 2.18408 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The CAS registry number of 2-Nitrobenzyl nitrile is 610-66-2. The IUPAC name is 2-(2-nitrophenyl)acetonitrile. Its EINECS registry number is 210-231-0. In addition, the molecular formula is C8H6N2O2 and the molecular weight is 162.15. It is a kind of yellow solid and belongs to the classes of Benzene Derivative; Aromatic Nitriles; Aromatics; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds.
Physical properties about this chemical are: (1)ACD/LogP: 1.18; (2)ACD/LogD (pH 5.5): 1.18; (3)ACD/LogD (pH 7.4): 1.18; (4)ACD/BCF (pH 5.5): 4.64; (5)ACD/BCF (pH 7.4): 4.64; (6)ACD/KOC (pH 5.5): 104.32; (7)ACD/KOC (pH 7.4): 104.32; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 69.61 Å2; (11)Index of Refraction: 1.577; (12)Molar Refractivity: 42.26 cm3; (13)Molar Volume: 127.4 cm3; (14)Polarizability: 16.75 ×10-24cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.272 g/cm3; (17)Flash Point: 138 °C; (18)Enthalpy of Vaporization: 54.5 kJ/mol; (19)Boiling Point: 304.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000864 mmHg at 25°C.
Uses of 2-Nitrobenzyl nitrile: it can be used to get (2-amino-phenyl)-acetonitrile. This reaction will need reagents hydrogen and Pd(PPh3)4, catalyst Pd/C and solvents ethyl acetate and acetic acid. The yield is about 24% at reaction temperature of 20 °C with reaction pressure of 760 Pa.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccccc1[N+]([O-])=O
(2)InChI: InChI=1/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
(3)InChIKey: YPRFCQAWSNWRLM-UHFFFAOYAZ