3,4-DIMETHOXYPHENYL-THIOACETAMIDE

The CAS register number of Benzeneethanethioamide,3,4-dimethoxy- is 145736-65-8. It also can be called as 3,4-Dimethoxyphenyl-thioacetamide and the IUPAC name about this chemical is 2-(3,4-dimethoxyphenyl)ethanethioamide. The molecular formula about this chemical is C₁₀H₁₃NO₂S and the molecular weight is 211.28.

Physical properties about Benzeneethanethioamide,3,4-dimethoxy- are: (1)ACD/LogP: 1.25; (2)ACD/LogD (pH 5.5): 1.25; (3)ACD/LogD (pH 7.4): 1.25; (4)ACD/BCF (pH 5.5): 5.28; (5)ACD/BCF (pH 7.4): 5.28; (6)ACD/KOC (pH 5.5): 114.53; (7)ACD/KOC (pH 7.4): 114.54; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 53.79 Å²; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 59.98 cm³; (14)Molar Volume: 178.9 cm³; (15)Polarizability: 23.77x10^-24cm³; (16)Surface Tension: 48.7 dyne/cm; (17)Density: 1.18 g/cm³; (18)Flash Point: 164.3 °C; (19)Enthalpy of Vaporization: 59.24 kJ/mol; (20)Boiling Point: 348 °C at 760 mmHg; (21)Vapour Pressure: 5.17E-05 mmHg at 25 °C.

Uses of Benzeneethanethioamide,3,4-dimethoxy-: it can be used to produce (3,4-dimethoxy-phenyl)-acetonitrile. This reaction will need reagent of 3,3-Pentamethylenoxaziridin and solvent of toluene. The reaction time is 4 hours with reaction temperature of 20 - 25 °C. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation and if swallowed and it may cause damage to health. If you want to use 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. This chemical may have harm to the environment, especially when discharged into water. If you want to store it, you should keep the container tightly sealed in dry, cool places and if you store and use this chemical according the rule, it will not be decomposed.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)Cc1cc(OC)c(OC)cc1
(2)InChI: InChI=1/C10H13NO2S/c1-12-8-4-3-7(6-10(11)14)5-9(8)13-2/h3-5H,6H2,1-2H3,(H2,11,14)
(3)InChIKey: NUJVMJMQHGZBDK-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H13NO2S/c1-12-8-4-3-7(6-10(11)14)5-9(8)13-2/h3-5H,6H2,1-2H3,(H2,11,14)
(5)Std. InChIKey: NUJVMJMQHGZBDK-UHFFFAOYSA-N