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| CAS No.: | 75279-56-0 |
|---|---|
| Name: | 3-CHLORO-4-FLUOROPHENYLACETONITRILE |
| Molecular Structure: | |
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|
|
| Formula: | C8H5ClFN |
| Molecular Weight: | 169.586 |
| Synonyms: | 2-Chloro-4-fluorobenzylcyanide;2-Chloro-4-fluorophenylacetonitrile;(2-chloro-4-fluorophenyl)acetonitrile;Benzeneacetonitrile, 2-chloro-4-fluoro-;NC1R BG DF;2-Chloro-4-Fluorobenzyl Cyanide; |
| EINECS: | 642-571-4 |
| Density: | 1.286 g/cm3 |
| Melting Point: | 67-69 °C |
| Boiling Point: | 253.2 °C at 760 mmHg |
| Flash Point: | 106.9 °C |
| Appearance: | WHITE CRYSTALLINE POWDER |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 36/37/39-26 |
| PSA: | 23.79000 |
| LogP: | 2.54518 |
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Specification
The 2-Chloro-4-fluorophenylacetonitrile, with the CAS registry number 75279-56-0, has the systematic name of (2-chloro-4-fluorophenyl)acetonitrile. It belongs to the product categories of Aromatic Nitriles and Nitrile. And the molecular formula of the chemical is C8H5ClFN.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.65; (6)ACD/BCF (pH 7.4): 10.65; (7)ACD/KOC (pH 5.5): 189.27; (8)ACD/KOC (pH 7.4): 189.27; (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: 16.09×10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.286 g/cm3; (19)Flash Point: 106.9 °C; (20)Enthalpy of Vaporization: 49.05 kJ/mol; (21)Boiling Point: 253.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0186 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(F)ccc1CC#N
(2)InChI: InChI=1/C8H5ClFN/c9-8-5-7(10)2-1-6(8)3-4-11/h1-2,5H,3H2
(3)InChIKey: GSMCLMKFBYLWRP-UHFFFAOYAB