2,6-DIFLUOROPHENYL ISOCYANATE

The CAS register number of 2,6-Difluorophenylisocyanate is 65295-69-4. It also can be called as 2,6-Difluoro-1-isocyanato-benzene and the systematic name about this chemical is 1,3-difluoro-2-isocyanatobenzene. The molecular formula about this chemical is C₇H₃F₂NO and the molecular weight is 155.1. It belongs to the following product categories which include ISOCYANATE; Isocyanates; Phenyls & Phenyl-Het; Phenyl isocyanate & Phenyl isothiocyanate; Phenyls & Phenyl-Het; Nitrogen Compounds; Organic Building Blocks and so on.

Physical properties about 2,6-Difluorophenylisocyanate are: (1)ACD/LogP: 2.62; (2)ACD/LogD (pH 5.5): 2.62; (3)ACD/LogD (pH 7.4): 2.62; (4)ACD/BCF (pH 5.5): 57.22; (5)ACD/BCF (pH 7.4): 57.22; (6)ACD/KOC (pH 5.5): 630.44; (7)ACD/KOC (pH 7.4): 630.44; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43 Å²; (11)Index of Refraction: 1.488; (12)Molar Refractivity: 35.9 cm³; (13)Molar Volume: 124.4 cm³; (14)Polarizability: 14.23x10^-24cm³; (15)Surface Tension: 31.8 dyne/cm; (16)Density: 1.24 g/cm³; (17)Flash Point: 51.5 °C; (18)Enthalpy of Vaporization: 41.08 kJ/mol; (19)Boiling Point: 174.4 °C at 760 mmHg; (20)Vapour Pressure: 1.21 mmHg at 25 °C.

Uses of 2,6-Difluorophenylisocyanate: it can be used to produce (2,6-difluoro-phenyl)-(2,2,2-trifluoro-1-trifluoromethyl-ethylidene)-amine with 1,1,1,3,3,3-hexafluoro-propan-2-one. This reaction is a kind of condensation. This reaction will need reagent of (C₆H₅)₃PO. This reaction needs two steps. The reactio temperature is 200 °C. The yield is about 98%.

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 irritating to eyes, respiratory system and skin. If you want to use this chemical, wear suitable gloves and eye/face protection. When you are using it, do not breathe vapour. After contact with skin, wash immediately with plenty of soap-suds. 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: Fc1cccc(F)c1/N=C=O
(2)InChI: InChI=1/C7H3F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
(3)InChIKey: YXHDLKWTPVMIOH-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H3F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
(5)Std. InChIKey: YXHDLKWTPVMIOH-UHFFFAOYSA-N