Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzonitrile, 3-methoxy-4-nitro- |
EINECS | N/A |
CAS No. | 177476-75-4 | Density | 1.32 g/cm3 |
PSA | 78.84000 | LogP | 1.99828 |
Solubility | N/A | Melting Point |
125-126 °C |
Formula | C8H6N2O3 | Boiling Point | 344.4 °C at 760 mmHg |
Molecular Weight | 178.147 | Flash Point | 162.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Methoxy-4-nitrobenzonitrile; |
Article Data | 9 |
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