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55225-89-3

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Basic Information
CAS No.: 55225-89-3
Name: 2-CHLORO-1-ISOCYANATO-4-TRIFLUOROMETHYLSULFANYL-BENZENE
Molecular Structure:
Molecular Structure of 55225-89-3 (2-CHLORO-1-ISOCYANATO-4-TRIFLUOROMETHYLSULFANYL-BENZENE)
Formula: C8H3ClF3NOS
Molecular Weight: 253.63
Synonyms: 2-Chloro-4-(trifluoromethylthio)phenyl isocyanate;3-Chloro-4-isocyanatophenyl trifluoromethyl sulfide;
Density: 1.46 g/cm3
Boiling Point: 201.4 °C at 760 mmHg
Flash Point: 75.6 °C
Hazard Symbols: Xn
Risk Codes: 20/21/22-23-36/37/38
Safety: 26-36/37/39
PSA: 54.73000
LogP: 3.91920
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Specification

The Benzene,2-chloro-1-isocyanato-4-[(trifluoromethyl)thio]-, with the CAS registry number 55225-89-3, is also known as 2-Chloro-4-(trifluoromethylthio)phenyl isocyanate. This chemical's molecular formula is C8H3ClF3NOS and molecular weight is 253.63. What's more, its systematic name is 2-Chloro-1-isocyanato-4-[(trifluoromethyl)sulfanyl]benzene.

Physical properties of Benzene,2-chloro-1-isocyanato-4-[(trifluoromethyl)thio]- are: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.36; (4)ACD/LogD (pH 7.4): 4.36; (5)ACD/BCF (pH 5.5): 1212.96; (6)ACD/BCF (pH 7.4): 1212.96; (7)ACD/KOC (pH 5.5): 5610.69; (8)ACD/KOC (pH 7.4): 5610.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.73 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 53.32 cm3; (15)Molar Volume: 172.7 cm3; (16)Polarizability: 21.13 ×10-24 cm3; (17): Surface Tension37.5 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 75.6 °C; (20)Enthalpy of Vaporization: 43.76 kJ/mol; (21)Boiling Point: 201.4 °C at 760 mmHg; (22)Vapour Pressure: 0.309 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
It is harmful if it's inhalated, contacted with skin and swallowed and it is toxic if you inhalate it. Whar's more, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1\N=C=O)SC(F)(F)F
(2)InChI: InChI=1S/C8H3ClF3NOS/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H
(3)InChIKey: VGVQCRCJNVYGKU-UHFFFAOYSA-N