chempirical

Methyl 2-(3-bromophenyl)acetate

C9H9BrO2CAS 150529-73-0229.07 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
logP
2.16Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

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 phenylacetate101-41-762 % similar 3-Bromophenylacetic acid1878-67-755 % similar Methyl 4-chlorobenzeneacetate52449-43-153 % similar Methyl 3-bromobenzoate618-89-353 % similar p-Tolylacetic acid methyl ester23786-13-250 % similar Methyl 4-pyridineacetate29800-89-350 % similar Methyl 2-chlorobenzeneacetate57486-68-750 % 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 3-(4-Bromophenyl)propionic acid1643-30-7 2-(3-Bromophenyl)-1,3-dioxolane17789-14-9 2-(Bromomethyl)-1,4-benzodioxane2164-34-3

Elsewhere

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