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2346-61-4 | Benzoic acid, 2-benzoyl-3,6-dimethyl-
CAS No: 2346-61-4 Catalog No: AG002NCC MDL No:
Product Description
Catalog Number:
AG002NCC
Chemical Name:
Benzoic acid, 2-benzoyl-3,6-dimethyl-
CAS Number:
2346-61-4
Molecular Formula:
C16H14O3
Molecular Weight:
254.2806
IUPAC Name:
2-benzoyl-3,6-dimethylbenzoic acid
InChI:
InChI=1S/C16H14O3/c1-10-8-9-11(2)14(16(18)19)13(10)15(17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19)
InChI Key:
PZNDFWDOURTEJI-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1C(=O)c1ccccc1)C(=O)O)C
NSC Number:
59922
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.094g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.285g/mol
Monoisotopic Mass:
254.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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