4-Acetyl-2-methylbenzoic acid

C10H10O3CAS 55860-35-0178.19 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C10H10O3
Molar mass
178.19 g/mol
Exact mass
178.0630 Da
logP
1.90Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 68 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
55860-35-0
SMILES
CC1=C(C=CC(=C1)C(=O)C)C(=O)O
InChIKey
QGXDUDDPMXVLOO-UHFFFAOYSA-N
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)

Weigh it out

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Work with 4-Acetyl-2-methylbenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-1,4-benzenedicarboxylic acid5156-01-477 % similar 3,4-Dimethylacetophenone3637-01-263 % similar 2,4-Dimethylbenzoic acid611-01-862 % similar 5-Acetylsalicylic acid13110-96-861 % similar 4-Hydroxy-2-methylbenzoic acid578-39-260 % similar 4′-Hydroxy-3′-methylacetophenone876-02-860 % similar 4-Acetylbenzoic acid586-89-059 % similar 4-Amino-2-methylbenzoic acid2486-75-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-2-Methoxycinnamic acid1011-54-7 1-[4-(Acetyloxy)phenyl]ethanone13031-43-1 Ethyl benzoylformate1603-79-8 3-Methoxycinnamic acid17570-26-2 5-(2-Furyl)cyclohexane-1,3-dione1774-11-4 Methyl 4-hydroxycinnamate19367-38-5 3-Benzoylpropionic acid2051-95-8 2-(Acetyloxy)-1-phenylethanone2243-35-8

Elsewhere

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