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Home > Nitro Compounds > 740082-96-6
740082-96-6 | Benzoic acid, 2-nitro-4-(3-thienyl)-
CAS No: 740082-96-6 Catalog No: AG005IJM MDL No:
Product Description
Catalog Number:
AG005IJM
Chemical Name:
Benzoic acid, 2-nitro-4-(3-thienyl)-
CAS Number:
740082-96-6
Molecular Formula:
C11H7NO4S
Molecular Weight:
249.2426
IUPAC Name:
2-nitro-4-thiophen-3-ylbenzoic acid
InChI:
InChI=1S/C11H7NO4S/c13-11(14)9-2-1-7(5-10(9)12(15)16)8-3-4-17-6-8/h1-6H,(H,13,14)
InChI Key:
KVYIAMWLYUIMKX-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C(=O)O)c1cscc1
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.01g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.24g/mol
Monoisotopic Mass:
249.01g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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