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Name |
3-Fluoro-5-methylbenzonitrile |
EINECS | N/A |
CAS No. | 216976-30-6 | Density | 1.11 g/cm3 |
PSA | 23.79000 | LogP | 2.00578 |
Solubility | N/A | Melting Point |
53-56℃ |
Formula | C8H6FN | Boiling Point | 212.6 °C at 760 mmHg |
Molecular Weight | 135.141 | Flash Point | 88.7 °C |
Transport Information | UN 3439 | Appearance | White solid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | T | |
Synonyms |
3-Cyano-5-fluorotoluene;5-Fluoro-m-tolunitrile; |
Article Data | 2 |
The Benzonitrile,3-fluoro-5-methyl-, with the CAS registry number 216976-30-6, is also known as 3-Cyano-5-fluorotoluene. It belongs to the product categories of Nitrile; Halide. This chemical's molecular formula is C8H6FN and molecular weight is 135.14. What's more, its systematic name is 3-Fluoro-5-methylbenzonitrile. The product should be sealed and stored in containers which are placed in cool, ventilated and dry places. It should be protected from oxides.
Physical properties of Benzonitrile,3-fluoro-5-methyl- are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 17.15; (6)ACD/BCF (pH 7.4): 17.15; (7)ACD/KOC (pH 5.5): 266.17; (8)ACD/KOC (pH 7.4): 266.17; (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: 1.507; (14)Molar Refractivity: 36.05 cm3; (15)Molar Volume: 121 cm3; (16)Polarizability: 14.29×10-24 cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 88.7 °C; (20)Enthalpy of Vaporization: 44.89 kJ/mol; (21)Boiling Point: 212.6 °C at 760 mmHg; (22)Vapour Pressure: 0.171 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=CC(=C1)C#N)F
(2)InChI: InChI=1S/C8H6FN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
(3)InChIKey: GKUQCZSZQBEHCP-UHFFFAOYSA-N