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| CAS No.: | 94087-40-8 |
|---|---|
| Name: | 3-Chloro-2-fluorobenzonitrile |
| Article Data: | 2 |
| Molecular Structure: | |
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|
|
| Formula: | C7H3ClFN |
| Molecular Weight: | 155.559 |
| Synonyms: | 2-fluoro-3-chlorobenzonitrile;EINECS 301-934-4;Benzonitrile,3-chloro-2-fluoro;chloro fluorobenzonitrile; |
| EINECS: | 301-934-4 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 40-44 °C(lit.) |
| Boiling Point: | 206.3 °C at 760 mmHg |
| Flash Point: | 78.6 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn, T, Xi, N
|
| Risk Codes: | 20/21/22 |
| Safety: | 36/37 |
| PSA: | 23.79000 |
| LogP: | 2.35078 |
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Specification
The Benzonitrile,3-chloro-2-fluoro- with the CAS number 94087-40-8 is also called 3-Chloro-2-fluorobenzonitrile. Its molecular formula is C7H3ClFN. The EINECS registry number is 301-934-4. This chemical belongs to the following product categories: (1)Nitrile; (2)C6 to C7; (3)Cyanides/Nitriles; (4)Nitrogen Compounds. It is white to light yellow crystal powder.
The properties of the Benzonitrile,3-chloro-2-fluoro- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.61; (6)ACD/BCF (pH 7.4): 33.61; (7)ACD/KOC (pH 5.5): 430.75; (8)ACD/KOC (pH 7.4): 430.75; (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: 1.536; (14)Molar Refractivity: 36.26 cm3; (15)Molar Volume: 116.1 cm3; (16)Polarizability: 14.37×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Enthalpy of Vaporization: 44.25 kJ/mol; (19)Vapour Pressure: 0.239 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. You should wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(C#N)cccc1Cl
(2)InChI: InChI=1/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
(3)InChIKey: CHKLNKWJIDQKFV-UHFFFAOYAI