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Home > Nitro Compounds > 3113-72-2
3113-72-2 | 2-Nitro-5-methylbenzoic acid
CAS No: 3113-72-2 Catalog No: AG003MV8 MDL No:MFCD00007368
Product Description
Catalog Number:
AG003MV8
Chemical Name:
2-Nitro-5-methylbenzoic acid
CAS Number:
3113-72-2
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
MDL Number:
MFCD00007368
IUPAC Name:
5-methyl-2-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChI Key:
QRRSIFNWHCKMSW-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
EC Number:
221-481-5
UNII:
M9473083XH
NSC Number:
38067
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:
2.4
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