Methyl 2-(3-bromophenyl)acetate

C₉H₉BrO₂CAS 150529-73-0229.07 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

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

150529-73-0

SMILES

COC(=O)Cc1cccc(Br)c1

InChIKey

ULSSGHADTSRELG-UHFFFAOYSA-N

InChI

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

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Names and synonyms

5 names

Benzeneacetic acid, 3-bromo-, methyl ester
Methyl m-bromophenylacetate
Methyl 3-bromophenylacetate
(3-Bromophenyl)acetic acid methyl ester
Methyl 3-bromobenzeneacetate

Work with Methyl 2-(3-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 (4-bromophenyl)acetate41841-16-166 % similar Methyl 3-fluorophenylacetate64123-77-965 % similar Methyl 3-methoxyphenylacetate18927-05-463 % similar Methyl 3-hydroxyphenylacetate42058-59-363 % similar Methyl phenylacetate101-41-762 % similar 1-(3-Bromophenyl)propan-2-one21906-32-159 % similar Methyl 2-(3,4-dichlorophenyl)acetate6725-44-656 % similar 3-Bromophenylacetic acid1878-67-755 % 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 3-(2-Bromophenyl)propionic acid15115-58-9 3-(4-Bromophenyl)propionic acid1643-30-7

Elsewhere

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