Benzeneacetonitrile,2-methyl-5-nitro- supplier

Name
2-(2-METHYL-5-NITROPHENYL)ACETONITRILE
EINECS
CAS No. 409082-11-7
Article Data5
CAS DataBase
Density 1.226 g/cm³
Solubility
Melting Point
Formula C₉H₈N₂O₂
Boiling Point 361.613 °C at 760 mmHg
Molecular Weight 176.172
Flash Point 172.498 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Methyl-5-nitrophenylacetonitrile;2-(2-methyl-5-nitrophenyl)acetonitrile;
PSA 69.61000
LogP 2.49248

Benzeneacetonitrile,2-methyl-5-nitro- 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

Product Name

2-(2-METHYL-5-NITROPHENYL)ACETONITRILE

Benzeneacetonitrile,2-methyl-5-nitro- Specification

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