3,5-DIMETHYLPHENYL ISOTHIOCYANATE

The CAS register number of Benzene,1-isothiocyanato-3,5-dimethyl- is 40046-30-8. It also can be called as 3,5-Dimethylphenyl isothiocyanate and the IUPAC name about this chemical is 1-isothiocyanato-3,5-dimethylbenzene. The molecular formula about this chemical is C₉H₉NS and the molecular weight is 163.24.

Physical properties about Benzene,1-isothiocyanato-3,5-dimethyl- are: (1)ACD/LogP: 4.16; (2)ACD/LogD (pH 5.5): 4.16; (3)ACD/LogD (pH 7.4): 4.16; (4)ACD/BCF (pH 5.5): 853.65; (5)ACD/BCF (pH 7.4): 853.65; (6)ACD/KOC (pH 5.5): 4363.26; (7)ACD/KOC (pH 7.4): 4363.26; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45Ų; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 51.48 cm³; (13)Molar Volume: 160.4 cm³; (14)Polarizability: 20.4x10^-24cm³; (15)Surface Tension: 31.6 dyne/cm; (16)Enthalpy of Vaporization: 50.01 kJ/mol; (17)Boiling Point: 282.2 °C at 760 mmHg; (18)Vapour Pressure: 0.00582 mmHg at 25°C.

Uses of Benzene,1-isothiocyanato-3,5-dimethyl-: it can be used to produce 1-(3,5-dimethyl-phenyl)-imidazolidine-2-thione with 2-amino-ethanol at heating. This reaction is a kind of Cyclization. It will need reagent NaOH and solvent ethanol, H₂O with reaction time of 3 hours. The yield is about 50%.

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 is irritating to eyes, respiratory system and skin. 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.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/c1cc(cc(c1)C)C
(2)InChI: InChI=1/C9H9NS/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
(3)InChIKey: DSMXCADWIFIJEX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H9NS/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
(5)Std. InChIKey: DSMXCADWIFIJEX-UHFFFAOYSA-N