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409082-11-7

Basic Information
CAS No.: 409082-11-7
Name: 2-(2-METHYL-5-NITROPHENYL)ACETONITRILE
Article Data: 5
Molecular Structure:
Molecular Structure of 409082-11-7 (2-(2-METHYL-5-NITROPHENYL)ACETONITRILE)
Formula: C9H8N2O2
Molecular Weight: 176.172
Synonyms: 2-Methyl-5-nitrophenylacetonitrile;2-(2-methyl-5-nitrophenyl)acetonitrile;
Density: 1.226 g/cm3
Boiling Point: 361.613 °C at 760 mmHg
Flash Point: 172.498 °C
PSA: 69.61000
LogP: 2.49248
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Specification

The Benzeneacetonitrile,2-methyl-5-nitro-, with the CAS registry number 409082-11-7, has the systematic name of (2-methyl-5-nitrophenyl)acetonitrile. And the molecular formula of this chemical is C9H8N2O2. In addition, it should be stored in the dry and cool environment.

The physical properties of Benzeneacetonitrile,2-methyl-5-nitro- are as following: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 186; (8)ACD/KOC (pH 7.4): 186; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 47.086 cm3; (15)Molar Volume: 143.751 cm3; (16)Polarizability: 18.666×10-24cm3; (17)Surface Tension: 51.609 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 172.498 °C; (20)Enthalpy of Vaporization: 60.746 kJ/mol; (21)Boiling Point: 361.613 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cc(ccc1C)N(=O)=O
(2)InChI: InChI=1/C9H8N2O2/c1-7-2-3-9(11(12)13)6-8(7)4-5-10/h2-3,6H,4H2,1H3
(3)InChIKey: JKZLJZJTFWQXSS-UHFFFAOYAQ