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| CAS No.: | 75279-54-8 |
|---|---|
| Name: | 5-Chloro-2-fluorobenzyl cyanide |
| Molecular Structure: | |
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| Formula: | C8H5ClFN |
| Molecular Weight: | 169.586 |
| Synonyms: | 5-Chloro-2-fluorophenylacetonitrile;5-Chloro-2-fluorobenzyl cyanide; |
| EINECS: | 670-684-9 |
| Density: | 1.286 g/cm3 |
| Boiling Point: | 253 °C at 760 mmHg |
| Flash Point: | 106.8 °C |
| Hazard Symbols: |
 T; Xi
|
| PSA: | 23.79000 |
| LogP: | 2.54518 |
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Specification
The Benzeneacetonitrile,5-chloro-2-fluoro- with CAS registry number of 75279-54-8 is also called 5-Chloro-2-fluorophenylacetonitrile or 5-Chloro-2-fluorobenzyl cyanide. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)acetonitrile.
Physical properties about this chemical are: (1) ACD/LogP: 2.05; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.05; (4) ACD/LogD (pH 7.4): 2.05; (5) ACD/BCF (pH 5.5): 21.12; (6) ACD/BCF (pH 7.4): 21.12; (7) ACD/KOC (pH 5.5): 308.96; (8) ACD/KOC (pH 7.4): 308.96; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 23.79 Å2; (13) Index of Refraction: 1.528; (14) Molar Refractivity: 40.6 cm3; (15) Molar Volume: 131.7 cm3; (16) Polarizability: 16.09×10-24 cm3; (17) Surface Tension: 41.8 dyne/cm; (18) Density: 1.286 g/cm3; (19) Flash Point: 106.8 °C; (20) Enthalpy of Vaporization: 49.03 kJ/mol ; (21) Boiling Point: 253 °C at 760 mmHg; (22) Vapour Pressure: 0.0188 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1c(cc(Cl)cc1)CC#N;
(2) InChI: InChI=1/C8H5ClFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2;
(3) InChIKey: QGPGNOMDUNQMJY-UHFFFAOYAQ;
(4) Std. InChI: InChI=1S/C8H5ClFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2;
(5) Std. InChIKey: QGPGNOMDUNQMJY-UHFFFAOYSA-N