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27329-27-7 | 4-Methyl-2-nitrobenzoic acid
CAS No: 27329-27-7 Catalog No: AG003LQ4 MDL No:MFCD00033899
Product Description
Catalog Number:
AG003LQ4
Chemical Name:
4-Methyl-2-nitrobenzoic acid
CAS Number:
27329-27-7
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
MDL Number:
MFCD00033899
IUPAC Name:
4-methyl-2-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:
KZLLSSGOPIGKDO-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)[N+](=O)[O-])C(=O)O
NSC Number:
80180
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.147g/mol
Monoisotopic Mass:
181.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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