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CAS No.: | 142596-50-7 |
---|---|
Name: | 3-Methoxy-2-Nitro Benzonitrile |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C8H6N2O3 |
Molecular Weight: | 178.14484 |
Synonyms: | m-Anisonitrile,2-nitro- (5CI);3-Methoxy-2-nitrobenzontrile; |
Density: | 1.324 g/cm3 |
Melting Point: | 122 °C(Solv: benzene (71-43-2); ligroine (8032-32-4)) |
Boiling Point: | 341.123 °C at 760 mmHg |
Flash Point: | 160.106 °C |
PSA: | 78.84000 |
LogP: | 1.99828 |
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The Benzonitrile,3-methoxy-2-nitro- is an organic compound with the molecular formula C8H6N2O3. Its CAS registry number is 142596-50-7. The IUPAC name of this chemical is called 3-Methoxy-2-nitrobenzonitrile. What's more, the molecular weight of this chemical is 178.14484.
Physical properties about Benzonitrile,3-methoxy-2-nitro- are: (1)ACD/LogP: 1.02; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.018; (4)ACD/LogD (pH 7.4): 1.018; (5)ACD/BCF (pH 5.5): 3.498; (6)ACD/BCF (pH 7.4): 3.498; (7)ACD/KOC (pH 5.5): 85.281; (8)ACD/KOC (pH 7.4): 85.281; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.84 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 43.718 cm3; (15)Molar Volume: 134.587 cm3; (16)Polarizability: 17.331×10-24 cm3; (17)Surface Tension: 56.324 dyne/cm; (18)Density: 1.324 g/cm3; (19)Flash Point: 160.106 °C; (20)Enthalpy of Vaporization: 58.475 kJ/mol; (21)Boiling Point: 341.123 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: COc1cccc(c1N(=O)=O)C#N
(2) InChI: InChI=1/C8H6N2O3/c1-13-7-4-2-3-6(5-9)8(7)10(11)12/h2-4H,1H3
(3) InChIKey: OXWWZQUPPXKYQB-UHFFFAOYAX