3-CHLORO-4-FLUOROPHENYL ISOCYANATE

The Benzene, 2-chloro-1-fluoro-4-isocyanato-, with the CAS registry number 50529-33-4, is also known as 3-Chloro-4-fluorophenyl isocyanate. It belongs to the product categories of Phenyl Isocyanate & Phenyl Isothiocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₇H₃ClFNO and molecular weight is 171.56. What's more, its IUPAC name is 2-Chloro-1-fluoro-4-isocyanatobenzene. In addition, it must be stored in airtight containers at 0 °C.

Physical properties about Benzene, 2-chloro-1-fluoro-4-isocyanato- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 383.47; (6)ACD/BCF (pH 7.4): 383.47; (7)ACD/KOC (pH 5.5): 2460.6; (8)ACD/KOC (pH 7.4): 2460.6; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 40.63 cm³; (15)Molar Volume: 130.8 cm³; (16)Polarizability: 16.1×10^-24 cm³; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 92.1 °C; (20)Enthalpy of Vaporization: 46.53 kJ/mol; (21)Boiling Point: 228.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0723 mmHg at 25 °C.

Preparation of Benzene, 2-chloro-1-fluoro-4-isocyanato-: this chemical is prepared by reaction of 3-Chloro-4-fluoro-aniline with Carbonic acid bis-trichloromethyl ester by heating. The reaction needs reagent Et₃N and solvent Benzene. The yield is about 41 %.

Uses of Benzene, 2-chloro-1-fluoro-4-isocyanato-: it is used to produce other chemicals. For example, it is used to produce 1, 1-Dibutyl-3-(3-chloro-4-fluoro-phenyl)-urea at ambient temperature. The reaction needs solvent Hexane. The yield is about 92 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is toxic by inhalation and if swallowed. Besides, the vapour of this chemical can not be breathed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(/N=C=O)cc1Cl
(2) InChI: InChI=1/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
(3) InChIKey: XVIPJBUXMFLHSI-UHFFFAOYAM