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CAS No.: | 71516-35-3 |
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Name: | 2-METHYL-3-NITROBENZONITRILE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H6N2O2 |
Molecular Weight: | 162.148 |
Synonyms: | 2-Cyano-6-nitrotoluene;2-Methyl-3-nitrobenzonitrile; |
Density: | 1.26 g/cm3 |
Melting Point: | 89-91 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 269.8 °C at 760 mmHg |
Flash Point: | 117 °C |
PSA: | 69.61000 |
LogP: | 2.29808 |
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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:
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