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Home > Nitro Compounds > 6954-70-7
6954-70-7 | 2,5-dimethyl-4-nitrobenzoic acid
CAS No: 6954-70-7 Catalog No: AG0036LJ MDL No:MFCD00086153
Product Description
Catalog Number:
AG0036LJ
Chemical Name:
2,5-dimethyl-4-nitrobenzoic acid
CAS Number:
6954-70-7
Molecular Formula:
C9H9NO4
Molecular Weight:
195.1721
MDL Number:
MFCD00086153
IUPAC Name:
2,5-dimethyl-4-nitrobenzoic acid
InChI:
InChI=1S/C9H9NO4/c1-5-4-8(10(13)14)6(2)3-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChI Key:
WQJLIVQRJOLTMH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(C)c(cc1C)C(=O)O
NSC Number:
67713
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.053g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
195.174g/mol
Monoisotopic Mass:
195.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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