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Name
2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
- EINECS
- CAS No. 76981-71-0
- Article Data24
- CAS DataBase
- Density 1.182 g/cm3
- Solubility
- Melting Point 110℃ (ethanol )
- Formula C12H17NO2S
- Boiling Point 408.4 °C at 760 mmHg
- Molecular Weight 239.338
- Flash Point 200.8 °C
- Transport Information
- Appearance
- Safety 3/7-36/37
- Risk Codes 20/21/22
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms Ethyl 4,5,6,7-tetrahydro-2-amino-6-methylbenzo(b)thiophene-3-carboxylate;
- PSA 80.56000
- LogP 3.21300
Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, ethyl ester Specification
The Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, ethyl ester, with the CAS registry number 76981-71-0, is also known as Ethyl 4,5,6,7-tetrahydro-2-amino-6-methylbenzo(b)thiophene-3-carboxylate. This chemical's molecular formula is C12H17NO2S and molecular weight is 239.33. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, ethyl ester are: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.39; (4)ACD/LogD (pH 7.4): 4.39; (5)ACD/BCF (pH 5.5): 1278.45; (6)ACD/BCF (pH 7.4): 1278.48; (7)ACD/KOC (pH 5.5): 5825.88; (8)ACD/KOC (pH 7.4): 5825.98; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.78 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 66.77 cm3; (15)Molar Volume: 202.4 cm3; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.182 g/cm3; (18)Flash Point: 200.8 °C; (19)Enthalpy of Vaporization: 66.04 kJ/mol; (20)Boiling Point: 408.4 °C at 760 mmHg; (21) Vapour Pressure: 7.05E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1c2c(sc1N)CC(CC2)C
(2) InChI: InChI=1/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
(3) InChIKey: WSOISFMHBFFWRQ-UHFFFAOYAB
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