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Name |
Benzonitrile, 2-chloro-4-fluoro-3-methyl- |
EINECS | N/A |
CAS No. | 796600-15-2 | Density | 1.283 g/cm3 |
PSA | 23.79000 | LogP | 2.65918 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H5ClFN | Boiling Point | 260.751 °C at 760 mmHg |
Molecular Weight | 169.586 | Flash Point | 111.498 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Chloro-4-fluoro-3-methylbenzonitrile; |
Article Data | 7 |
The Benzonitrile, 2-chloro-4-fluoro-3-methyl- is an organic compound with the formula C8H5ClFN. The IUPAC name of this chemical is 2-Chloro-4-fluoro-3-methylbenzonitrile. Its CAS registry number is 874821-50-8. In addition, the molecular weight is 169.585.
Physical properties about Benzonitrile, 2-chloro-4-fluoro-3-methyl- are: (1)ACD/LogP: 2.62; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.618; (4)ACD/LogD (pH 7.4): 2.618; (5)ACD/BCF (pH 5.5): 57.462; (6)ACD/BCF (pH 7.4): 57.462; (7)ACD/KOC (pH 5.5): 632.382; (8)ACD/KOC (pH 7.4): 632.382; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 40.883 cm3; (15)Molar Volume: 132.199 cm3; (16)Polarizability: 16.207×10-24 cm3; (17)Surface Tension: 41.621 dyne/cm; (18)Density: 1.283 g/cm3; (19)Flash Point: 111.498 °C; (20)Enthalpy of Vaporization: 49.846 kJ/mol; (21)Boiling Point: 260.751 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1c(ccc(c1Cl)C#N)F
(2) InChI: InChI=1/C8H5ClFN/c1-5-7(10)3-2-6(4-11)8(5)9/h2-3H,1H3
(3) InChIKey: IOKBJSAKTZEMBR-UHFFFAOYAD