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13312-81-7

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Basic Information
CAS No.: 13312-81-7
Name: 2-hydroxy-2-(2-nitrophenyl)acetonitrile
Article Data: 18
Molecular Structure:
Molecular Structure of 13312-81-7 (2-hydroxy-2-(2-nitrophenyl)acetonitrile)
Formula: C8H6N2O3
Molecular Weight: 178.147
Synonyms: Mandelonitrile,o-nitro- (6CI,7CI,8CI);(o-Nitrophenyl)glycolonitrile;NSC 44638;o-Nitromandelonitrile;
Density: 1.416g/cm3
Melting Point: 213-215 °C
Boiling Point: 415.1 °C at 760 mmHg
Flash Point: 204.8 °C
PSA: 89.84000
LogP: 1.67498
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Specification

The Benzeneacetonitrile, a-hydroxy-2-nitro-, with CAS registry number 13312-81-7, has the systematic name of hydroxy(2-nitrophenyl)acetonitrile. Besides this, it is also called 2-Hydroxy-2-(2-nitrophenyl)acetonitrile. And the chemical formula of this chemical is C8H6N2O3.

Physical properties of Benzeneacetonitrile, a-hydroxy-2-nitro-: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 78.84 Å2; (7)Index of Refraction: 1.613; (8)Molar Refractivity: 43.79 cm3; (9)Molar Volume: 125.7 cm3; (10)Polarizability: 17.36×10-24cm3; (11)Surface Tension: 69.5 dyne/cm; (12)Density: 1.416 g/cm3; (13)Flash Point: 204.8 °C; (14)Enthalpy of Vaporization: 70.44 kJ/mol; (15)Boiling Point: 415.1 °C at 760 mmHg; (16)Vapour Pressure: 1.24E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1C(O)C#N
(2)InChI: InChI=1/C8H6N2O3/c9-5-8(11)6-3-1-2-4-7(6)10(12)13/h1-4,8,11H
(3)InChIKey: YIBWLYSNBNNELO-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H6N2O3/c9-5-8(11)6-3-1-2-4-7(6)10(12)13/h1-4,8,11H
(5)Std. InChIKey: YIBWLYSNBNNELO-UHFFFAOYSA-N