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17514-60-2 | Benzo[b]thiophene-2-carboxylic acid, 3-methyl-5-nitro-, ethyl ester
CAS No: 17514-60-2 Catalog No: AG0020CQ MDL No:MFCD00830007
Product Description
Catalog Number:
AG0020CQ
Chemical Name:
Benzo[b]thiophene-2-carboxylic acid, 3-methyl-5-nitro-, ethyl ester
CAS Number:
17514-60-2
Molecular Formula:
C12H11NO4S
Molecular Weight:
265.2850
MDL Number:
MFCD00830007
IUPAC Name:
ethyl 3-methyl-5-nitro-1-benzothiophene-2-carboxylate
InChI:
InChI=1S/C12H11NO4S/c1-3-17-12(14)11-7(2)9-6-8(13(15)16)4-5-10(9)18-11/h4-6H,3H2,1-2H3
InChI Key:
ZLSYFCRPOHWMHJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1sc2c(c1C)cc(cc2)[N+](=O)[O-]
NSC Number:
108928
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.041g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
265.283g/mol
Monoisotopic Mass:
265.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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