5-Methyl-2-nitrobenzonitrile supplier

Name
5-METHYL-2-NITROBENZONITRILE
EINECS
CAS No. 64113-86-6
Article Data15
CAS DataBase
Density 1.26 g/cm³
Solubility
Melting Point
Formula C₈H₆N₂O₂
Boiling Point 338.9 °C at 760 mmHg
Molecular Weight 162.148
Flash Point 158.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Methyl-2-nitrobenzonitrile;
PSA 69.61000
LogP 2.29808

5-Methyl-2-nitrobenzonitrile Specification

The Benzonitrile,5-methyl-2-nitro-, with the CAS registry number 64113-86-6, is also known as 6-Nitro-m-tolunitrile. It belongs to the product category of Aromatic Nitriles. This chemical's molecular formula is C₈H₆N₂O₂ and molecular weight is 162.14. What's more, its systematic name is called 5-Methyl-2-nitrobenzonitrile.

Physical properties about Benzonitrile,5-methyl-2-nitro- are: (1)ACD/LogP: 1.80; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.62; (6)ACD/BCF (pH 7.4): 13.62; (7)ACD/KOC (pH 5.5): 225.69; (8)ACD/KOC (pH 7.4): 225.69; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 41.97 cm³; (15)Molar Volume: 128.2 cm³; (16)Polarizability: 16.64×10^-24cm³; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 158.8 °C; (20)Enthalpy of Vaporization: 58.23 kJ/mol; (21)Boiling Point: 338.9 °C at 760 mmHg; (22)Vapour Pressure: 9.52E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(ccc1[N+]([O-])=O)C
(2) InChI: InChI=1/C8H6N2O2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,1H3
(3) InChIKey: USQNWFKYQFQGLB-UHFFFAOYAK

Product Name

5-METHYL-2-NITROBENZONITRILE

5-Methyl-2-nitrobenzonitrile Specification

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