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| CAS No.: | 2994-69-6 |
|---|---|
| Name: | 3-Chloro-4-fluorobenzyl chloride |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5Cl2F |
| Molecular Weight: | 179.021 |
| Synonyms: | Toluene, a,3-dichloro-4-fluoro- (7CI,8CI);3-Chloro-4-fluorobenzyl chloride; |
| Density: | 1.343 g/cm3 |
| Boiling Point: | 221.8 °C at 760 mmHg |
| Flash Point: | 92.7 °C |
| Hazard Symbols: |
 C
|
| PSA: | 0.00000 |
| LogP: | 3.21790 |
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Specification
The 3-Chloro-4-fluorobenzyl chloride with the CAS number 2994-69-6 is also called Benzene,2-chloro-4-(chloromethyl)-1-fluoro-. The systematic name is 2-chloro-4-(chloromethyl)-1-fluoro-benzene. Its molecular formula is C7H5Cl2F. This chemical is corrosive. While using this chemical, you should be very cautious.
The properties of the chemical are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24 ; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.525; (9)Molar Refractivity: 40.9 cm3; (10)Molar Volume: 133.2 cm3; (11)Polarizability: 16.21×10-24cm3; (12)Surface Tension: 35.5 dyne/cm; (13)Enthalpy of Vaporization: 43.96 kJ/mol; (14)Vapour Pressure: 0.156 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(CCl)cc1Cl
(2)InChI: InChI=1/C7H5Cl2F/c8-4-5-1-2-7(10)6(9)3-5/h1-3H,4H2
(3)InChIKey: HGCXYDVBTPDXNO-UHFFFAOYAJ