Methyl 4-(2-bromoethyl)benzoate

C₁₀H₁₁BrO₂CAS 136333-97-6243.10 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₀H₁₁BrO₂
Molar mass: 243.10 g/mol
Exact mass: 241.9942 Da
logP: 2.41Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

136333-97-6

SMILES

COC(=O)C1=CC=C(C=C1)CCBr

InChIKey

HNNUQHJWFIPTLJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H11BrO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6-7H2,1H3

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Work with Methyl 4-(2-bromoethyl)benzoate

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-(bromomethyl)benzoate2417-72-372 % similar Dimethyl terephthalate120-61-664 % similar Methyl 4-(chloromethyl)benzoate34040-64-762 % similar Methyl 4-(hydroxymethyl)benzoate6908-41-462 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-558 % similar Methyl 4-bromobenzoate619-42-158 % similar Methyl 4-cyanomethylbenzoate76469-88-057 % similar Methyl P-toluate99-75-255 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(4-Bromomethyl)phenylpropionic acid111128-12-2 Ethyl 2-(4-bromophenyl)acetate14062-25-0 Ethyl 4-bromo-3-methylbenzoate160313-69-9 Ethyl 4-bromomethylbenzoate26496-94-6 Ethyl α-bromobenzeneacetate2882-19-1 2-(4-Bromophenyl)-2-methylpropanoic acid32454-35-6

Elsewhere

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