CAS No.137724-66-4,3-CHLORO-4-FLUOROPHENYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	137724-66-4
Name:	3-CHLORO-4-FLUOROPHENYL ISOTHIOCYANATE
Article Data:	14

Formula:	C₇H₃ClFNS
Molecular Weight:	187.625
Synonyms:	2-Chloro-1-fluoro-4-isothiocyanatobenzene;3-Chloro-4-fluorophenyl isothiocyanate;
Density:	1.31 g/cm³
Boiling Point:	279.7 °C at 760 mmHg
Flash Point:	122.9 °C
Appearance:	clear colorless to light yellow liquid
Hazard Symbols:	T, C
Risk Codes:	23/24/25
Safety:	45-36/37/39-28A
Transport Information:	UN 2810
PSA:	44.45000
LogP:	3.21340

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Specification

The Benzene, 2-chloro-1-fluoro-4-isothiocyanato-, with the CAS registry number 137724-66-4, is also known as 3-Chloro-4-fluorophenyl isothiocyanate. It belongs to the product categories of Isothiocyanate; Phenyl Isocyanate & Phenyl Isothiocyanate. This chemical's molecular formula is C₇H₃ClFNS and molecular weight is 187.62. What's more, its IUPAC name is 2-Chloro-1-fluoro-4-isothiocyanatobenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, moisture. Besides, you should ensure the work place is well-ventilated.

Physical properties about Benzene, 2-chloro-1-fluoro-4-isothiocyanato- are: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.1; (4)ACD/LogD (pH 7.4): 4.1; (5)ACD/BCF (pH 5.5): 775.07; (6)ACD/BCF (pH 7.4): 775.07; (7)ACD/KOC (pH 5.5): 4071.86; (8)ACD/KOC (pH 7.4): 4071.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 47.1 cm³; (15)Molar Volume: 142.2 cm³; (16)Polarizability: 18.67×10^-24 cm³; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 122.9 °C; (20)Enthalpy of Vaporization: 49.75 kJ/mol; (21)Boiling Point: 279.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00673 mmHg at 25 °C.

Uses of Benzene, 2-chloro-1-fluoro-4-isothiocyanato-: it is used to produce other chemicals. For example, it is used to produce 1, 3-Bis-(3-chloro-4-fluoro-phenyl)-thiourea. The reaction needs solvent Ethanol. The reaction temperature is 20 °C. The yield is about 93 %.

The Benzene, 2-chloro-1-fluoro-4-isothiocyanato- can react with 3-Chloro-4-fluoro-aniline to get 1, 3-Bis-(3-chloro-4-fluoro-phenyl)-thiourea.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. 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) SMILES: Fc1ccc(/N=C=S)cc1Cl
(2) InChI: InChI=1/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
(3) InChIKey: BUVRIIKIGKFOKD-UHFFFAOYAU