chempirical

Methyl (4-bromophenyl)acetate

C9H9BrO2CAS 41841-16-1229.07 g/mol

Open in Covalent MOL file
OOBr
Aryl halideEster

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

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

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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 (4-hydroxyphenyl)acetate14199-15-669 % 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 Methyl 4-pyridineacetate29800-89-361 % similar Methyl P-tert-butylphenylacetate3549-23-360 % 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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