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Benzo[b]thiophene-2-carboxylicacid, 6-methyl-5-nitro-, ethyl ester (159730-73-1)

Identification
Name:Benzo[b]thiophene-2-carboxylicacid, 6-methyl-5-nitro-, ethyl ester
Synonyms:Ethyl6-methyl-5-nitrobenzo[b]thiophene-2-carboxylate;
CAS:159730-73-1
Molecular Formula: C12H11NO4S
Molecular Weight: 265.29
InChI: InChI=1/C12H11NO4S/c1-3-17-12(14)11-6-8-5-9(13(15)16)7(2)4-10(8)18-11/h4-6H,3H2,1-2H3
Molecular Structure: (C12H11NO4S) Ethyl6-methyl-5-nitrobenzo[b]thiophene-2-carboxylate;
Properties
Density:1.356
Refractive index:1.638
Specification:

The Ethyl 6-methyl-5-nitrobenzo[b]thiophene-2-carboxylate, with cas registry number 159730-73-1, has the systematic name of ethyl 6-methyl-5-nitro-benzothiophene-2-carboxylate. And it is also named benzo[b]thiophene-2-carboxylic acid, 6-methyl-5-nitro-, ethyl ester.

Physical properties about this chemical are: (1)ACD/LogP: 3.55; (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): 532; (6)ACD/BCF (pH 7.4): 532; (7)ACD/KOC (pH 5.5): 3109; (8)ACD/KOC (pH 7.4): 3109; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 100.36 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 70.256 cm3; (15)Molar Volume: 195.545 cm3; (16)Polarizability: 27.852×10-24cm3; (17)Surface Tension: 54.796 dyne/cm; (18)Enthalpy of Vaporization: 66.181 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCOC(=O)c1cc2cc(c(cc2s1)C)[N+](=O)[O-]
(2)InChI: InChI=1/C12H11NO4S/c1-3-17-12(14)11-6-8-5-9(13(15)16)7(2)4-10(8)18-11/h4-6H,3H2,1-2H3
(3)InChIKey: KXVNMLGGASMUOZ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C12H11NO4S/c1-3-17-12(14)11-6-8-5-9(13(15)16)7(2)4-10(8)18-11/h4-6H,3H2,1-2H3
(5)Std. InChIKey: KXVNMLGGASMUOZ-UHFFFAOYSA-N

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