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57878-93-0

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Basic Information
CAS No.: 57878-93-0
Name: 2-CHLORO-4-METHYLPHENYL ISOTHIOCYANATE
Article Data: 5
Molecular Structure:
Molecular Structure of 57878-93-0 (2-CHLORO-4-METHYLPHENYL ISOTHIOCYANATE)
Formula: C8H6ClNS
Molecular Weight: 183.661
Synonyms: 2-Chloro-4-methylphenylisothiocyanate;
Density: 1.18 g/cm3
Boiling Point: 286.8 °C at 760 mmHg
Flash Point: 127.3 °C
Hazard Symbols: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
PSA: 44.45000
LogP: 3.38270
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Specification

The CAS register number of 2-Chloro-4-methylphenyl isothiocyanate is 57878-93-0. It also can be called as Benzene,2-chloro-1-isothiocyanato-4-methyl- and the IUPAC name about this chemical is 2-chloro-1-isothiocyanato-4-methylbenzene. The molecular formula about this chemical is C8H6ClNS and the molecular weight is 183.66.

Physical properties about 2-Chloro-4-methylphenyl isothiocyanate are: (1)ACD/LogP: 4.24; (2)ACD/LogD (pH 5.5): 4.24; (3)ACD/LogD (pH 7.4): 4.24; (4)ACD/BCF (pH 5.5): 983.63; (5)ACD/BCF (pH 7.4): 983.63; (6)ACD/KOC (pH 5.5): 4829.14; (7)ACD/KOC (pH 7.4): 4829.14; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45Å2; (11)Index of Refraction: 1.583; (12)Molar Refractivity: 51.65 cm3; (13)Molar Volume: 154.5 cm3; (14)Polarizability: 20.47x10-24cm3; (15)Surface Tension: 35.9 dyne/cm; (16)Enthalpy of Vaporization: 50.49 kJ/mol; (17)Boiling Point: 286.8 °C at 760 mmHg; (18)Vapour Pressure: 0.00444 mmHg at 25°C.

Uses of 2-Chloro-4-methylphenyl isothiocyanate: it can be used to produce 1-(2-amino-ethyl)-3-(2-chloro-4-methyl-phenyl)-thiourea with ethane-1,2-diamine at temperature of 15 - 20 ℃. This reaction will need solvent tetrahydrofuran. The yield is about 54%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1\N=C=S)C
(2)InChI: InChI=1/C8H6ClNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
(3)InChIKey: UIZZXGXTVVWRED-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H6ClNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
(5)Std. InChIKey: UIZZXGXTVVWRED-UHFFFAOYSA-N