4-Fluorophenyl isocyanate

The Benzene,1-fluoro-4-isocyanato-, with the CAS registry number 1195-45-5, is also known as 4-Fluorophenyl isocyanate. It belongs to the product categories of Fluorobenzene; Organics; Isocyanates; Phenyls & Phenyl-Het; Phenyl isocyanate&Phenyl isothiocyanate; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 214-799-0. This chemical's molecular formula is C₇H₄FNO and formula weight is 137.11. What's more, its IUPAC name is 1-fluoro-4-isocyanatobenzene.

Physical properties of Benzene,1-fluoro-4-isocyanato- are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 90.61; (4)ACD/KOC (pH 5.5): 876.13; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 29.43 Å²; (9)Index of Refraction: 1.505; (10)Molar Refractivity: 36.02 cm³; (11)Molar Volume: 121.4 cm³; (12)Surface Tension: 35 dyne/cm; (13)Density: 1.12 g/cm³; (14)Flash Point: 52.8 °C; (15)Enthalpy of Vaporization: 40.34 kJ/mol; (16)Boiling Point: 166.9 °C at 760 mmHg; (17)Vapour Pressure: 1.74 mmHg at 25°C.

Uses of Benzene,1-fluoro-4-isocyanato-: it can be used to produce Propylen-1,2-bis(N-4-fluorphenylthiolurethan) at the temperature of 20°C. It will need solvent diethyl ether with the reaction time of 2 hours. The yield is about 99%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It may cause sensitisation by inhalation. It is irritating to eyes, respiratory system and skin. It is very toxic by inhalation. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you must wear suitable gloves and eye/face protection. In case of insufficient ventilation, you should wear suitable respiratory equipment. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1N=C=O)F
(2)InChI: InChI=1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
(3)InChIKey: DSVGFKBFFICWLZ-UHFFFAOYSA-N