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Home > Nitro Compounds > 113882-33-0
113882-33-0 | Benzoic acid, 3-methyl-5-nitro-
CAS No: 113882-33-0 Catalog No: AG000A00 MDL No:MFCD00129754
Product Description
Catalog Number:
AG000A00
Chemical Name:
Benzoic acid, 3-methyl-5-nitro-
CAS Number:
113882-33-0
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
MDL Number:
MFCD00129754
IUPAC Name:
3-methyl-5-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:
XAPRFOJQNGFJSZ-UHFFFAOYSA-N
SMILES:
Cc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
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:
1.6
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