CAS No.16588-69-5,4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	16588-69-5
Name:	4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
Article Data:	3

Formula:	C₈H₃ClF₃NO
Molecular Weight:	221.566
Synonyms:	Isocyanicacid, 4-chloro-a,a,a-trifluoro-o-tolyl ester (8CI);2-Trifluoromethyl-4-chlorophenyl isocyanate;4-Chloro-1-isocyanato-2-trifluoromethyl-benzene;4-Chloro-2-(trifluoromethyl)phenyl isocyanate;
EINECS:	-0
Density:	1.4 g/cm³
Boiling Point:	247 °C at 760 mmHg
Flash Point:	85.2 °C
Appearance:	clear colorless liquid
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	7-26-27-37/39-45-36/37/39
Transport Information:	UN 2206 6.1/PG 3
PSA:	29.43000
LogP:	3.32610

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Specification

The CAS register number of 4-Chloro-2-(trifluoromethyl)phenyl isocyanate is 16588-69-5. It also can be called as Benzene,4-chloro-1-isocyanato-2-(trifluoromethyl)- and the IUPAC name about this chemical is 4-chloro-1-isocyanato-2-(trifluoromethyl)benzene. The molecular formula about this chemical is C₈H₃ClF₃NO and the molecular weight is 221.56. It belongs to the Phenyl isocyanate&Phenyl isothiocyanate.

Physical properties about 4-Chloro-2-(trifluoromethyl)phenyl isocyanate are: (1)ACD/LogP: 4.59; (2)ACD/LogD (pH 5.5): 4.59; (3)ACD/LogD (pH 7.4): 4.59; (4)ACD/BCF (pH 5.5): 1804.74; (5)ACD/BCF (pH 7.4): 1804.74; (6)ACD/KOC (pH 5.5): 7456.58; (7)ACD/KOC (pH 7.4): 7456.58; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43Å²; (11)Index of Refraction: 1.487; (12)Molar Refractivity: 45.51 cm³; (13)Molar Volume: 158.2 cm³; (14)Polarizability: 18.04x10^-24cm³; (15)Surface Tension: 32.5 dyne/cm; (16)Enthalpy of Vaporization: 48.41 kJ/mol; (17)Boiling Point: 247 °C at 760 mmHg; (18)Vapour Pressure: 0.0263 mmHg at 25°C.

Uses of 4-Chloro-2-(trifluoromethyl)phenyl isocyanate: it can be used to produce 1,1-dibenzyl-3-(4-chloro-2-trifluoromethyl-phenyl)-urea with dibenzylamine at ambient temperature. This reaction will need solvent hexane. The yield is about 75%.

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 and it is irritating to eyes, respiratory system and skin, you need take off immediately all contaminated clothing and keep container tightly closed. 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 and 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: Clc1cc(c(\N=C=O)cc1)C(F)(F)F
(2)InChI: InChI=1/C8H3ClF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
(3)InChIKey: SBDPJLJFODHSFF-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H3ClF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
(5)Std. InChIKey: SBDPJLJFODHSFF-UHFFFAOYSA-N