2,4-DIMETHYLPHENYL ISOTHIOCYANATE

The CAS register number of Benzene,1-isothiocyanato-2,4-dimethyl- is 39842-01-8. It also can be called as 2,4-Dimethylphenylisothiocyanate and the IUPAC name about this chemical is 1-isothiocyanato-2,4-dimethylbenzene. The molecular formula about this chemical is C₉H₉NS and the molecular weight is 163.24.

Physical properties about Benzene,1-isothiocyanato-2,4-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)Flash Point: 115.8 °C; (17)Enthalpy of Vaporization: 48.34 kJ/mol; (18)Boiling Point: 265.8 °C at 760 mmHg; (19)Vapour Pressure: 0.0147 mmHg at 25°C.

Preparation: this chemical can be prepared by N-(2,4-dimethyl-phenyl)-N'-methyl-thiourea at heating. This reaction will need solvent toluene. The reaction time is 4 hour(s). The yield is about 68%.

Uses of Benzene,1-isothiocyanato-2,4-dimethyl-: it can be used to produce 1-(2-amino-ethyl)-3-(2,4-dimethyl-phenyl)-thiourea  with ethane-1,2-diamine at temperature of 15 - 20 ℃. This reaction will need solvent tetrahydrofuran. The yield is about 71%.

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\c1ccc(cc1C)C
(2)InChI: InChI=1/C9H9NS/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
(3)InChIKey: HOHSBFCSOARUBF-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
(5)Std. InChIKey: HOHSBFCSOARUBF-UHFFFAOYSA-N