4-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE

The Benzene,4-chloro-1-isothiocyanato-2-methyl-, with the CAS registry number 23165-53-9, is also known as ZINC00153320. Its EINECS registry number is 245-472-0. This chemical's molecular formula is C₈H₆ClNS and molecular weight is 183.66. Its IUPAC name is called 4-chloro-1-isothiocyanato-2-methylbenzene.

Physical properties of Benzene,4-chloro-1-isothiocyanato-2-methyl-: (1)ACD/LogP: 4.38; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.37; (4)ACD/BCF (pH 5.5): 1243.58; (5)ACD/BCF (pH 7.4): 1243.58; (6)ACD/KOC (pH 5.5): 5711.71; (7)ACD/KOC (pH 7.4): 5711.71; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.583; (11)Molar Refractivity: 51.65 cm³; (12)Molar Volume: 154.5 cm³; (13)Surface Tension: 35.9 dyne/cm; (14)Density: 1.18 g/cm³; (15)Flash Point: 120.4 °C; (16)Enthalpy of Vaporization: 49.32 kJ/mol; (17)Boiling Point: 275.4 °C at 760 mmHg; (18)Vapour Pressure: 0.00855 mmHg at 25°C.

Uses of Benzene,4-chloro-1-isothiocyanato-2-methyl-: it can be used to produce 2-bromomethyl-4-chlorophenyl isothiocyanate. This reaction will need reagent N-bromosuccinimide. The yield is about 47%.

When you are using this chemical, please be cautious about it as the following:
This is toxic by inhalation, in contact with skin and if swallowed. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please 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)Canonical SMILES: CC1=C(C=CC(=C1)Cl)N=C=S
(2)InChI: InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
(3)InChIKey: XTYLRVPBHHRTMS-UHFFFAOYSA-N