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Home > Nitro Compounds > 20904-30-7
20904-30-7 | Benzoic acid, 2-[(4-nitrophenyl)thio]-
CAS No: 20904-30-7 Catalog No: AG00I3ZZ MDL No:MFCD00099081
Product Description
Catalog Number:
AG00I3ZZ
Chemical Name:
Benzoic acid, 2-[(4-nitrophenyl)thio]-
CAS Number:
20904-30-7
Molecular Formula:
C13H9NO4S
Molecular Weight:
275.2799
MDL Number:
MFCD00099081
IUPAC Name:
2-(4-nitrophenyl)sulfanylbenzoic acid
InChI:
InChI=1S/C13H9NO4S/c15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)
InChI Key:
URNMGYXKADUUTL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1C(=O)O
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.025g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
275.278g/mol
Monoisotopic Mass:
275.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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