2,4,5-TRIMETHYLPHENYL ISOTHIOCYANATE

The Benzene,1-isothiocyanato-2,4,5-trimethyl-, with the CAS registry number 19241-18-0, is also known as 2,4,5-Trimethylphenyl isothiocyanate. This chemical's molecular formula is C₁₀H₁₁NS and molecular weight is 177.27. What's more, its systematic name and its IUPAC name are the same which is called 1-Isothiocyanato-2,4,5-trimethylbenzene.

Physical properties about Benzene,1-isothiocyanato-2,4,5-trimethyl-: (1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.62; (4)ACD/LogD (pH 7.4): 4.62; (5)ACD/BCF (pH 5.5): 1909.58; (6)ACD/BCF (pH 7.4): 1909.58; (7)ACD/KOC (pH 5.5): 7764.13; (8)ACD/KOC (pH 7.4): 7764.13; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 55.9 cm³; (15)Molar Volume: 175.7 cm³; (16)Surface Tension: 30.1 dyne/cm; (17)Density: 1 g/cm³; (18)Flash Point: 138 °C; (19)Enthalpy of Vaporization: 51.59 kJ/mol; (20)Boiling Point: 297.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00238 mmHg at 25 °C; (22)Melting point: 22 °C.
 
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory systemmay and cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should 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/c1c(cc(c(c1)C)C)C
(2) InChI: InChI=1/C10H11NS/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
(3) InChIKey: STZONCTUVBZNCF-UHFFFAOYAW