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| CAS No.: | 177476-75-4 |
|---|---|
| Name: | Benzonitrile, 3-methoxy-4-nitro- |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C8H6N2O3 |
| Molecular Weight: | 178.147 |
| Synonyms: | 3-Methoxy-4-nitrobenzonitrile; |
| Density: | 1.32 g/cm3 |
| Melting Point: | 125-126 °C |
| Boiling Point: | 344.4 °C at 760 mmHg |
| Flash Point: | 162.1 °C |
| PSA: | 78.84000 |
| LogP: | 1.99828 |
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- Total:21 Page 1 of 1 1
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Specification
The CAS registry number of Benzonitrile, 3-methoxy-4-nitro- is 177476-75-4. This chemical's molecular formula is C8H6N2O3 and molecular weight is 178.146. What's more, its systematic name is called 3-Methoxy-4-nitrobenzonitrile.
Physical properties about Benzonitrile, 3-methoxy-4-nitro- are: (1)ACD/LogP: 0.85; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.61; (6)ACD/BCF (pH 7.4): 2.61; (7)ACD/KOC (pH 5.5): 69.13; (8)ACD/KOC (pH 7.4): 69.13; (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: 43.71 cm3; (15)Molar Volume: 134.5 cm3; (16)Polarizability: 17.33×10-24 cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 162.1 °C; (20)Enthalpy of Vaporization: 58.84 kJ/mol; (21)Boiling Point: 344.4 °C at 760 mmHg; (22)Vapour Pressure: 6.58E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(C#N)cc1OC
(2) InChI: InChI=1/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3
(3) InChIKey: LCBUSDDLYBHQFA-UHFFFAOYAJ