3,4,5-TRIMETHOXYPHENYL ISOTHIOCYANATE

The Benzene, 5-isothiocyanato-1, 2, 3-trimethoxy-, with the CAS registry number 35967-24-9, is also known as 3, 4, 5-Trimethoxyphenyl isothiocyanate. It belongs to the product categories of Thiocyanates/Isothiocyanates; Organic Building Blocks; Sulfur Compounds. And its EINECS registry number is 252-820-5. This chemical's molecular formula is C₁₀H₁₁NO₃S and molecular weight is 225.26. What's more, its IUPAC name is 5-Isothiocyanato-1, 2, 3-trimethoxybenzene. In addition, it must be stored in airtight containers and placed in a dry, cool, ventilated place.

Physical properties about Benzene, 5-isothiocyanato-1, 2, 3-trimethoxy- are: (1)ACD/LogP: 4.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.17; (4)ACD/LogD (pH 7.4): 4.17; (5)ACD/BCF (pH 5.5): 867.03; (6)ACD/BCF (pH 7.4): 867.03; (7)ACD/KOC (pH 5.5): 4412.08; (8)ACD/KOC (pH 7.4): 4412.08; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.14 Å²; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 60.07 cm³; (15)Molar Volume: 195.3 cm³; (16)Polarizability: 23.81×10^-24 cm³; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 165.6 °C; (20)Enthalpy of Vaporization: 57.13 kJ/mol; (21)Boiling Point: 350.2 °C at 760 mmHg; (22)Vapour Pressure: 9.02E-05 mmHg at 25 °C.

Uses of Benzene, 5-isothiocyanato-1, 2, 3-trimethoxy-: it is used to produce other chemicals. For example, it is used to produce 1-(3, 4, 5-Trimethoxy-phenyl)-imidazolidine-2-thione by heating. The reaction needs reagent NaOH. Meanwhile, it needs solvents Ethanol and H₂O. The reaction time is 3 hours. The yield is about 41 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. Besides, the dust of this chemical can not be breathed. During using it, wear suitable protective clothing. 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(OC)c(OC)c(OC)c1
(2) InChI: InChI=1/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3
(3) InChIKey: AFWKAIYTSPWWCA-UHFFFAOYAS