1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetyl-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C10H10O3/c1-6-5-8(7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3,(H,12,13)

2.1.3 InChI Key

QGXDUDDPMXVLOO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)C(=O)C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55860-35-0

2. Schembl2012610

3. 4-acetyl-2-methyl-benzoic Acid

4. Zinc71611028

5. Db-087369

6. Cs-0112809

7. F53493

8. A1-08799

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀O₃
Molecular Weight	178.18 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	178.062994177 g/mol
Monoisotopic Mass	178.062994177 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	222
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 55860-35-0