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528-90-5 | 2,4,5-Trimethylbenzoic acid
CAS No: 528-90-5 Catalog No: AG003B44 MDL No:MFCD00075863
Product Description
Catalog Number:
AG003B44
Chemical Name:
2,4,5-Trimethylbenzoic acid
CAS Number:
528-90-5
Molecular Formula:
C10H12O2
Molecular Weight:
164.2011
MDL Number:
MFCD00075863
IUPAC Name:
2,4,5-trimethylbenzoic acid
InChI:
InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)
InChI Key:
QENJZWZWAWWESF-UHFFFAOYSA-N
SMILES:
Cc1cc(C(=O)O)c(cc1C)C
NSC Number:
147400
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.084g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.204g/mol
Monoisotopic Mass:
164.084g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| The disposition and metabolism of durene (1,2,4,5-tetramethylbenzene) in rats. | Archives of toxicology 20010101 |
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