chempirical

Methyl 3-[4-(bromomethyl)phenyl]-2-propenoate

C11H11BrO2CAS 946-99-6255.11 g/mol

Open in Covalent MOL file
OOBr
AlkeneAlkyl halideEster

Properties

Molecular formula
C11H11BrO2
Molar mass
255.11 g/mol
Exact mass
253.9942 Da
Melting point
62–63 °C
logP
2.77Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
946-99-6
SMILES
COC(=O)C=Cc1ccc(CBr)cc1
InChIKey
ZSRCGGBALFGALF-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3

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Names and synonyms

4 names
  • 2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-, methyl ester
  • Cinnamic acid, p-(bromomethyl)-, methyl ester
  • Methyl 4-bromomethylcinnamate
  • 3-(4-Bromomethylphenyl)acrylic acid methyl ester

Work with Methyl 3-[4-(bromomethyl)phenyl]-2-propenoate

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-formylphenyl)-2-propenoate7560-50-162 % similar Methyl cinnamate103-26-461 % similar Methyl P-coumarate3943-97-361 % similar Methyl 3-(4-chlorophenyl)-2-propenoate7560-44-361 % similar Methyl 4-methoxycinnamate832-01-961 % similar Methyl caffeate3843-74-152 % similar Methyl 4-(bromomethyl)benzoate2417-72-351 % similar Methyl ferulate2309-07-148 % similar

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

Elsewhere

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