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3-Chloro-2-fluorobenzonitrile

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Name

3-Chloro-2-fluorobenzonitrile

EINECS 301-934-4
CAS No. 94087-40-8 Density 1.33 g/cm3
PSA 23.79000 LogP 2.35078
Solubility N/A Melting Point 40-44 °C(lit.)
Formula C7H3ClFN Boiling Point 206.3 °C at 760 mmHg
Molecular Weight 155.559 Flash Point 78.6 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 36/37 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 94087-40-8 (3-Chloro-2-fluorobenzonitrile) Hazard Symbols HarmfulXn,ToxicT,IrritantXi,DangerousN
Synonyms

2-fluoro-3-chlorobenzonitrile;EINECS 301-934-4;Benzonitrile,3-chloro-2-fluoro;chloro fluorobenzonitrile;

Article Data 2

3-Chloro-2-fluorobenzonitrile 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

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