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19995-46-1 | 4-Nitrobenzo[b]thiophene-2-carboxylic acid
CAS No: 19995-46-1 Catalog No: AG002CHF MDL No:MFCD00023007
Product Description
Catalog Number:
AG002CHF
Chemical Name:
4-Nitrobenzo[b]thiophene-2-carboxylic acid
CAS Number:
19995-46-1
Molecular Formula:
C9H5NO4S
Molecular Weight:
223.2053
MDL Number:
MFCD00023007
IUPAC Name:
4-nitro-1-benzothiophene-2-carboxylic acid
InChI:
InChI=1S/C9H5NO4S/c11-9(12)8-4-5-6(10(13)14)2-1-3-7(5)15-8/h1-4H,(H,11,12)
InChI Key:
VWBSZLRCSIQTCP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc2c1cc(s2)C(=O)O
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.994g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.202g/mol
Monoisotopic Mass:
222.994g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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