1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one

C₁₀H₁₁ClO₂CAS 62581-82-2198.65 g/mol

Open in Covalent MOL file

Alkyl halide Ether Ketone

Properties

Molecular formula: C₁₀H₁₁ClO₂
Molar mass: 198.65 g/mol
Exact mass: 198.0448 Da
logP: 2.64Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled100% 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+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

62581-82-2

SMILES

CC(=O)C1=CC(=C(C=C1)OC)CCl

InChIKey

BNLRVFJSVGTTGG-UHFFFAOYSA-N

InChI

InChI=1S/C10H11ClO2/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5H,6H2,1-2H3

Weigh it out

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

Work with 1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one

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

3,4-Dimethoxyacetophenone1131-62-064 % similar 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone24085-05-060 % similar 1-(3-Bromo-4-methoxyphenyl)ethanone35310-75-957 % similar 1-(3-Fluoro-4-methoxyphenyl)ethanone455-91-457 % similar 1-(3-Hydroxy-4-methoxyphenyl)ethanone6100-74-957 % similar 3'-Iodo-4'-methoxyacetophenone79324-77-957 % similar 2,5-Dimethoxybenzyl chloride3840-27-555 % similar Apocynin498-02-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4-chloromethylbenzoate1201-90-7 p-Chlorophenylacetic acid ethyl ester14062-24-9 3-(4-Methoxyphenyl)propionyl chloride15893-42-2 3-Chloro-1-(4-methoxyphenyl)propan-1-one35999-20-3 Ethyl α-chlorobenzeneacetate4773-33-5 Ethyl m-(chloromethyl)benzoate54589-54-7 4-Chloro-α,α-dimethylbenzeneacetic acid6258-30-6

Elsewhere

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