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Home > Nitro Compounds > 1975-52-6
1975-52-6 | Benzoic acid, 2-methyl-5-nitro-
CAS No: 1975-52-6 Catalog No: AG002AUJ MDL No:MFCD00007371
Product Description
Catalog Number:
AG002AUJ
Chemical Name:
Benzoic acid, 2-methyl-5-nitro-
CAS Number:
1975-52-6
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
MDL Number:
MFCD00007371
IUPAC Name:
2-methyl-5-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChI Key:
DJRFJAVPROZZFL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C
EC Number:
217-829-0
UN Number:
2811
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:
2.1
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