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2346-66-9 | Benzoic acid, 2-(2,4-dimethylbenzoyl)-3-methyl-
CAS No: 2346-66-9 Catalog No: AG002NCB MDL No:
Product Description
Catalog Number:
AG002NCB
Chemical Name:
Benzoic acid, 2-(2,4-dimethylbenzoyl)-3-methyl-
CAS Number:
2346-66-9
Molecular Formula:
C17H16O3
Molecular Weight:
268.3071
IUPAC Name:
2-(2,4-dimethylbenzoyl)-3-methylbenzoic acid
InChI:
InChI=1S/C17H16O3/c1-10-7-8-13(12(3)9-10)16(18)15-11(2)5-4-6-14(15)17(19)20/h4-9H,1-3H3,(H,19,20)
InChI Key:
PJOFOPQGLKIHJA-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)C)C(=O)c1c(C)cccc1C(=O)O
NSC Number:
408633
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.11g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.312g/mol
Monoisotopic Mass:
268.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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