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Home > Nitro Compounds > 96-98-0
96-98-0 | 4-Methyl-3-nitrobenzoic acid
CAS No: 96-98-0 Catalog No: AG003LQQ MDL No:MFCD00007174
Product Description
Catalog Number:
AG003LQQ
Chemical Name:
4-Methyl-3-nitrobenzoic acid
CAS Number:
96-98-0
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
MDL Number:
MFCD00007174
IUPAC Name:
4-methyl-3-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:
BBEWSMNRCUXQRF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C)C(=O)O
EC Number:
202-549-3
NSC Number:
50659
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:
1.9
Literature
| Title | Journal |
|---|---|
| 4-Methyl-3-nitro-benzoic acid, a migration inhibitor, prevents breast cancer metastasis in SCID mice. | Cancer letters 20110601 |
| Effect of 4-methyl-3-nitrobenzoic acid on non‑small cell lung cancer cell migration. | Molecular medicine reports 20110101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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