Methyl (4-bromophenyl)acetate

C₉H₉BrO₂CAS 41841-16-1229.07 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
Melting point: 113–114 °C
Boiling point: 138–140 °C (at 13 Torr)
logP: 2.16Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed28.6% of notifiers
H312 Harmful in contact with skin28.6% of notifiers
H315 Causes skin irritation85.7% of notifiers
H317 May cause an allergic skin reaction28.6% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

41841-16-1

SMILES

COC(=O)Cc1ccc(Br)cc1

InChIKey

QHJOWSXZDCTNQX-UHFFFAOYSA-N

InChI

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

Weigh it out

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Names and synonyms

7 names

Benzeneacetic acid, 4-bromo-, methyl ester
Acetic acid, (p-bromophenyl)-, methyl ester
4-Bromophenylacetic acid methyl ester
NSC 245163
Methyl 2-(4-bromophenyl)acetate
2-(4-Bromophenyl)acetic acid methyl ester
Methyl 4-bromobenzeneacetate

Work with Methyl (4-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-(4-bromophenyl)propanoate75567-84-972 % similar Methyl (4-hydroxyphenyl)acetate14199-15-669 % similar Methyl 2-(4-(bromomethyl)phenyl)acetate7398-42-769 % similar p-Tolylacetic acid methyl ester23786-13-266 % similar Ethyl 2-(4-bromophenyl)acetate14062-25-065 % similar Methyl phenylacetate101-41-765 % similar Methyl 4-methoxybenzeneacetate23786-14-364 % similar Methyl 4-chlorobenzeneacetate52449-43-164 % 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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