1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone

C₉H₉ClO₂CAS 24085-05-0184.62 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Phenol

Properties

Molecular formula: C₉H₉ClO₂
Molar mass: 184.62 g/mol
Exact mass: 184.0291 Da
Melting point: 160 °C (decomposes)
logP: 2.33Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, P501

Identifiers

CAS number

24085-05-0

SMILES

CC(=O)c1ccc(O)c(CCl)c1

InChIKey

LAMHAMBOLINJML-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO2/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,5H2,1H3

Weigh it out

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

Names and synonyms

6 names

Ethanone, 1-[3-(chloromethyl)-4-hydroxyphenyl]-
Acetophenone, 3′-(chloromethyl)-4′-hydroxy-
3-(Chloromethyl)-4-hydroxyacetophenone
3′-Chloromethyl-4′-hydroxyacetophenone
3-Chloromethyl-4-hydroxyphenyl methyl ketone
1-[3-(Chloromethyl)-4-hydroxyphenyl]ethan-1-one

Work with 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone

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

3'-Allyl-4'-hydroxyacetophenone1132-05-463 % similar 3',4'-Dihydroxyacetophenone1197-09-762 % similar 1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one62581-82-260 % similar 1-(3-Chloro-4-hydroxyphenyl)ethanone2892-29-759 % similar 4′-Hydroxy-3′-methylacetophenone876-02-857 % similar 1-(3-Fluoro-4-hydroxyphenyl)ethan-1-one403-14-555 % similar 5-Acetylsalicylic acid13110-96-854 % similar Apocynin498-02-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl m-chlorobenzoate1128-76-3 2-Phenoxypropanoyl chloride122-35-0 Phenylmethyl 2-chloroacetate140-18-1 4-Ethoxybenzoyl chloride16331-46-7 3-(2-Chlorophenyl)propionic acid1643-28-3 Benzyloxyacetyl chloride19810-31-2 3-(4-Chlorophenyl)propanoic acid2019-34-3 3-(3-Chlorophenyl)propanoic acid21640-48-2

Elsewhere

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