Methyl 2-(2-bromophenyl)acetate

C₉H₉BrO₂CAS 57486-69-8229.07 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
logP: 2.16Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

57486-69-8

SMILES

COC(=O)CC1=CC=CC=C1Br

InChIKey

AMVCFIFDMKEIRE-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

Weigh it out

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

Work with Methyl 2-(2-bromophenyl)acetate

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

Methyl 3-(2-bromophenyl)propanoate66191-86-471 % similar Methyl (2-hydroxyphenyl)acetate22446-37-363 % similar Methyl 2-methoxybenzeneacetate27798-60-363 % similar Methyl 2-fluorophenylacetate57486-67-663 % similar Methyl 2-chlorobenzeneacetate57486-68-763 % similar Methyl 1-naphthylacetate2876-78-061 % similar Methyl phenylacetate101-41-758 % similar 1-(2-Bromophenyl)propan-2-one21906-31-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

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