4-Chloro-2-fluorobenzonitrile

The Benzonitrile,4-chloro-2-fluoro- with the CAS number 57381-51-8 is also called 2-Fluoro-4-chlorobenzonitrile. Both the systematic name and IUPAC name are 4-chloro-2-fluorobenzonitrile. Its molecular formula is C₇H₃ClFN. The EINECS registry number is 260-712-4. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Fluorobenzene; (3)Nitrile; (4)Chlorine Compounds; (5)Fluorine Compounds; (6)Nitriles.

The properties of the Benzonitrile,4-chloro-2-fluoro- are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.79; (6)ACD/BCF (pH 7.4): 9.79; (7)ACD/KOC (pH 5.5): 178.21; (8)ACD/KOC (pH 7.4): 178.21; (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: 44.36 kJ/mol; (19)Vapour Pressure: 0.226 mmHg at 25°C.

Uses: This chemical can react with guanidine; carbonate (2:1) to prepare 7-chloro-quinazoline-2,4-diamine. This reaction needs solvent N,N-dimethyl-acetamide at temperature of 150°C. The reaction time is 10 hours. The yield is 58%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(F)cc(Cl)cc1
(2)InChI: InChI=1/C7H3ClFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
(3)InChIKey: JRDMGVGCATYZPW-UHFFFAOYAE