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259150-06-6 | Benzo[b]thiophene-2-carboxylic acid, 6-nitro-, ethyl ester
CAS No: 259150-06-6 Catalog No: AG002R1A MDL No:MFCD13180876
Product Description
Catalog Number:
AG002R1A
Chemical Name:
Benzo[b]thiophene-2-carboxylic acid, 6-nitro-, ethyl ester
CAS Number:
259150-06-6
Molecular Formula:
C11H9NO4S
Molecular Weight:
251.2585
MDL Number:
MFCD13180876
IUPAC Name:
ethyl 6-nitro-1-benzothiophene-2-carboxylate
InChI:
InChI=1S/C11H9NO4S/c1-2-16-11(13)10-5-7-3-4-8(12(14)15)6-9(7)17-10/h3-6H,2H2,1H3
InChI Key:
IQMMYDZZHCJKJX-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2c(s1)cc(cc2)[N+](=O)[O-]
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.025g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.256g/mol
Monoisotopic Mass:
251.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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