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146137-95-3
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Basic Information
CAS No.: 146137-95-3
Name: 6-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
Molecular Structure:
Molecular Structure of 146137-95-3 (6-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER)
Formula: C11H7NO2S
Molecular Weight: 217.248
Synonyms: 6-Cyanobenzothiophene-2-carboxylicacid methyl ester;
Density: 1.356 g/cm3
Boiling Point: 382.904 °C at 760 mmHg
Flash Point: 185.374 °C
PSA: 78.33000
LogP: 2.55958
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Specification

This chemical is called Benzo[b]thiophene-2-carboxylicacid, 6-cyano-, methyl ester, and its systematic name is methyl 6-cyano-1-benzothiophene-2-carboxylate. With the molecular formula of C11H7NO2S, its molecular weight is 217.24. The CAS registry number of this chemical is 146137-95-3. 

Other characteristics of Benzo[b]thiophene-2-carboxylicacid, 6-cyano-, methyl ester can be summarised as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 451; (6)ACD/BCF (pH 7.4): 451; (7)ACD/KOC (pH 5.5): 2761; (8)ACD/KOC (pH 7.4): 2761; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.33 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 58.131 cm3; (15)Molar Volume: 160.179 cm3; (16)Polarizability: 23.045×10-24cm3; (17)Surface Tension: 60.459 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 185.374 °C; (20)Enthalpy of Vaporization: 63.137 kJ/mol; (21)Boiling Point: 382.904 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: N#Cc2ccc1c(sc(c1)C(=O)OC)c2
2.InChI: InChI=1/C11H7NO2S/c1-14-11(13)10-5-8-3-2-7(6-12)4-9(8)15-10/h2-5H,1H3
3.InChIKey: BXZLWSCTNQNCPB-UHFFFAOYAK
4.Std. InChI: InChI=1S/C11H7NO2S/c1-14-11(13)10-5-8-3-2-7(6-12)4-9(8)15-10/h2-5H,1H3
5.Std. InChIKey: BXZLWSCTNQNCPB-UHFFFAOYSA-N