3-(Acetyloxy)-2-methylbenzoyl chloride

C₁₀H₉ClO₃CAS 167678-46-8212.63 g/mol

Open in Covalent MOL file

Acyl halide Ester

Properties

Molecular formula: C₁₀H₉ClO₃
Molar mass: 212.63 g/mol
Exact mass: 212.0240 Da
logP: 2.30Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin

Harmonised EU classification (CLP Annex VI, index 607-649-00-4), via PubChem.

Precautionary statements

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

167678-46-8

SMILES

CC(=O)Oc1cccc(C(=O)Cl)c1C

InChIKey

COLDUSGLGQXXEJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Benzoyl chloride, 3-(acetyloxy)-2-methyl-
3-Acetoxy-2-methylbenzoyl chloride
3-(Chlorocarbonyl)-2-methylphenyl acetate
Acetic acid 3-chlorocarbonyl-2-methylphenyl ester
(3-Carbonochloridoyl-2-methylphenyl) acetate
(3-(Chlorocarbonyl)-2-methylphenyl)acetate

Work with 3-(Acetyloxy)-2-methylbenzoyl chloride

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

Acetylsalicyloyl chloride5538-51-272 % similar 3-Acetoxy-O-toluic acid168899-58-965 % similar 2,3-Dimethylbenzene-1-carbonyl chloride21900-46-955 % similar Pyrogallol triacetate525-52-051 % similar 2-Chlorophenyl acetate4525-75-151 % similar 2-Methylphenyl acetate533-18-649 % similar Aspirin50-78-248 % similar 2-(Acetyloxy)benzamide5663-71-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Chloroformyl)benzyl acetate1638-63-7 Ethyl 4-chlorobenzoylformate34966-48-8 3-(4-Chlorobenzoyl)propionic acid3984-34-7 Ethyl 3-chlorobenzoylformate62123-73-3

Elsewhere

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