3-FLUOROPHENYL ISOCYANATE

The CAS register number of Benzene,1-fluoro-3-isocyanato- is 404-71-7. It also can be called as 3-Fluorophenyl isocyanate and the IUPAC name about this chemical is 1-fluoro-3-isocyanatobenzene. The molecular formula about this chemical is C₇H₄FNO and the molecular weight is 137.11. It belongs to the following product categories which include Phenyl isocyanate & Phenyl isothiocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks and so on.

Physical properties about Benzene,1-fluoro-3-isocyanato- are: (1)ACD/LogP: 2.75; (2)ACD/LogD (pH 5.5): 2.75; (3)ACD/LogD (pH 7.4): 2.75; (4)ACD/BCF (pH 5.5): 72.94; (5)ACD/BCF (pH 7.4): 72.94; (6)ACD/KOC (pH 5.5): 750.09; (7)ACD/KOC (pH 7.4): 750.09; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43Ų; (11)Index of Refraction: 1.505; (12)Molar Refractivity: 36.02 cm³; (13)Molar Volume: 121.4 cm³; (14)Polarizability: 14.28x10^-24cm³; (15)Surface Tension: 35 dyne/cm; (16)Flash Point: 41.7 °C; (17)Enthalpy of Vaporization: 40.77 kJ/mol; (18)Boiling Point: 171.3 °C at 760 mmHg; (19)Vapour Pressure: 1.41 mmHg at 25°C.

Preparation: this chemical can be prepared by carbonic acid bis-trichloromethyl ester and 3-fluoro-aniline. This reaction will need reagent aq. Na₂CO₃ and solvent CH₂Cl₂. The reaction time is 1.5 hour(s) with reaction temperature of 20 °C.

Uses of Benzene,1-fluoro-3-isocyanato-: it can be used to produce 1-(2,6-dimethyl-pyrimidin-4-yl)-3-(3-fluoro-phenyl)-urea with 2,6-dimethyl-pyrimidin-4-ylamine at temperature of 100 °C. This reaction time is 15 min.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is flammable. It is irritating to eyes, respiratory system and skin. If you want to use this chemical, please take off immediately all contaminated clothing. When you are 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. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(/N=C=O)ccc1
(2)InChI: InChI=1/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
(3)InChIKey: RIKWVZGZRYDACA-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
(5)Std. InChIKey: RIKWVZGZRYDACA-UHFFFAOYSA-N