Benzonitrile,2-methyl-3-nitro- supplier

Name
2-METHYL-3-NITROBENZONITRILE
EINECS
CAS No. 71516-35-3
Article Data6
CAS DataBase
Density 1.26 g/cm³
Solubility
Melting Point 89-91 °C(Solv: ethanol (64-17-5))
Formula C₈H₆N₂O₂
Boiling Point 269.8 °C at 760 mmHg
Molecular Weight 162.148
Flash Point 117 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Cyano-6-nitrotoluene;2-Methyl-3-nitrobenzonitrile;
PSA 69.61000
LogP 2.29808

Benzonitrile,2-methyl-3-nitro- Specification

The CAS registry number of Benzonitrile,2-methyl-3-nitro- is 71516-35-3. This chemical's molecular formula is C₈H₆N₂O₂ and molecular weight is 162.14544. What's more, its systematic name is called 2-Methyl-3-nitrobenzonitrile.

Physical properties about Benzonitrile,2-methyl-3-nitro- are: (1)ACD/LogP: 1.63; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 10.21; (6)ACD/BCF (pH 7.4): 10.21; (7)ACD/KOC (pH 5.5): 183.55; (8)ACD/KOC (pH 7.4): 183.55; (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^-24 cm³; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 117 °C; (20)Enthalpy of Vaporization: 50.8 kJ/mol; (21)Boiling Point: 269.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00709 mmHg at 25 °C.

Preparation of Benzonitrile,2-methyl-3-nitro-: this chemical can be prepared by 2-methyl-benzonitrile with 2-methyl-5-nitro-benzonitrile. This reaction needs reagents CF₃C(O)ONO₂, Ac₂O and zeolite Hb at temperature of -10 °C. The yield is 87 %. The reaction equation is as followed:

Benzonitrile,2-methyl-3-nitro- can be prepared by 2-methyl-benzonitrile with 2-methyl-5-nitro-benzonitrile.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cccc(N(=O)=O)c1C
(2) InChI: InChI=1/C8H6N2O2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,1H3
(3) InChIKey: FTFQRHBFTRLIND-UHFFFAOYAV

Product Name

2-METHYL-3-NITROBENZONITRILE

Benzonitrile,2-methyl-3-nitro- Specification

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