3,5-DIFLUOROPHENYLISOCYANATE

The Benzene,1,3-difluoro-5-isocyanato-, with the CAS registry number 83594-83-6, is also known as 3,5-Difluorophenyl isocyanate. It belongs to the product categories of Isocyanate; Phenyl Isocyanate & Phenyl Isothiocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₇H₃F₂NO and molecular weight is 155.1. What's more, both its IUPAC name and systematic name are the same which is called 1,3-Difluoro-5-isocyanatobenzene. It should be kept at 2-8 °C.

Physical properties about Benzene,1,3-difluoro-5-isocyanato- are: (1) ACD/LogP: 2.96; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.96; (4) ACD/LogD (pH 7.4): 2.96; (5) ACD/BCF (pH 5.5): 105.2; (6) ACD/BCF (pH 7.4): 105.2; (7) ACD/KOC (pH 5.5): 974.9; (8) ACD/KOC (pH 7.4): 974.9; (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: 1.488; (14) Molar Refractivity: 35.9 cm³; (15) Molar Volume: 124.4 cm³; (16) Surface Tension: 31.8 dyne/cm; (17) Density: 1.24 g/cm³; (18) Flash Point: 56.9 °C; (19) Enthalpy of Vaporization: 41.75 kJ/mol; (20) Boiling Point: 181.3 °C at 760 mmHg; (21) Vapour Pressure: 0.86 mmHg at 25 °C.

Uses of Benzene,1,3-difluoro-5-isocyanato-: it is used to produce other chemicals. For example, it is used to produce 2-{4-[3-(3,5-Difluoro-phenyl)-ureido]-phenoxy}-2-methyl-propionic acid.

This reaction needs reagent NaOH and solvent Tetrahydrofuran. The yield is 92 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and cause inflammation to the skin or other mucous membranes. In addition, it is fammable and it is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves, eye/face protection and keep away from sources of ignition. And in case of contacting 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: Fc1cc(/N=C=O)cc(F)c1
(2) InChI: InChI=1/C7H3F2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
(3) InChIKey: WUCCJYOIAJTFFQ-UHFFFAOYAE