1-PHENYLETHYL ISOTHIOCYANATE

The CAS register number of DL-alpha-Methylbenzyl isothiocyanate is 32393-32-1. It also can be called as Benzene, (1-isothiocyanatoethyl)- and the IUPAC name about this chemical is 1-isothiocyanatoethylbenzene. The molecular formula about this chemical is C₉H₉NS and the molecular weight is 163.24.

Physical properties about DL-alpha-Methylbenzyl isothiocyanate are: (1)ACD/LogP: 3.36; (2)ACD/LogD (pH 5.5): 3.36; (3)ACD/LogD (pH 7.4): 3.36; (4)ACD/BCF (pH 5.5): 211.45; (5)ACD/BCF (pH 7.4): 211.45; (6)ACD/KOC (pH 5.5): 1606.9; (7)ACD/KOC (pH 7.4): 1606.9; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 44.45Ų; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 51.66 cm³; (13)Molar Volume: 161.3 cm³; (14)Polarizability: 20.48x10^-24cm³; (15)Surface Tension: 33.4 dyne/cm; (16)Flash Point: 102.3 °C; (17)Enthalpy of Vaporization: 46.39 kJ/mol; (18)Boiling Point: 246.4 °C at 760 mmHg; (19)Vapour Pressure: 0.0427 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-phenyl-ethylamine and carbon disulfide. This reaction will need reagent DCC.

Uses of DL-alpha-Methylbenzyl isothiocyanate: it can be used to produce 1-(2-hydroxy-ethyl)-3-(1-phenyl-ethyl)-thiourea with 2-amino-ethanol at heating. This reaction will need solvent CHCl₃ with reaction time of 1 hours. The yield is about 78.8%.

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. It can cause burns. 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. 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: S=C=N\C(c1ccccc1)C
(2)InChI: InChI=1/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
(3)InChIKey: QQCJPTVZIZVKEZ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
(5)Std. InChIKey: QQCJPTVZIZVKEZ-UHFFFAOYSA-N