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Home > Nitro Compounds > 64399-24-2
64399-24-2 | 4-(METHYLTHIO)-3-NITROBENZOIC ACID
CAS No: 64399-24-2 Catalog No: AG00F762 MDL No:MFCD00156988
Product Description
Catalog Number:
AG00F762
Chemical Name:
4-(METHYLTHIO)-3-NITROBENZOIC ACID
CAS Number:
64399-24-2
Molecular Formula:
C8H7NO4S
Molecular Weight:
213.2105
MDL Number:
MFCD00156988
IUPAC Name:
4-methylsulfanyl-3-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:
BPZVSOOQLVSCDF-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
213.207g/mol
Monoisotopic Mass:
213.01g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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