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Benzeneethanethioamide,3,4-dimethoxy-

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Name

Benzeneethanethioamide,3,4-dimethoxy-

EINECS N/A
CAS No. 145736-65-8 Density 1.18 g/cm3
PSA 76.57000 LogP 2.23270
Solubility N/A Melting Point 135-138 °C
Formula C10H13NO2S Boiling Point 348 °C at 760 mmHg
Molecular Weight 211.285 Flash Point 164.3 °C
Transport Information N/A Appearance Yellow powder
Safety 37/39-26 Risk Codes 36/37/38-20/22
Molecular Structure Molecular Structure of 145736-65-8 (3,4-DIMETHOXYPHENYL-THIOACETAMIDE) Hazard Symbols HarmfulXn
Synonyms

2-(3,4-Dimethoxyphenyl)thioacetamide;3,4-Dimethoxyphenyl-thioacetamide;2-(3,4-Dimethoxy)-thioacetamide;

 

Benzeneethanethioamide,3,4-dimethoxy- Specification

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%.

Benzeneethanethioamide,3,4-dimethoxy- can be used to produce (3,4-dimethoxy-phenyl)-acetonitrile.

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

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