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

C₁₁H₁₁BrO₂CAS 946-99-6255.11 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

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

5 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
Methyl 3-(4-(bromomethyl)phenyl)-2-propenoate

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

Ethyl 4-bromomethylcinnamate60682-98-669 % similar Methyl (2E)-3-(4-methylphenyl)-2-propenoate20754-20-562 % similar Methyl 3-(4-formylphenyl)-2-propenoate7560-50-162 % similar Methyl cinnamate103-26-461 % similar Methyl 4-hydroxycinnamate19367-38-561 % similar Methyl p-coumarate3943-97-361 % similar Methyl 3-(4-chlorophenyl)-2-propenoate7560-44-361 % similar 4-Methoxycinnamate methyl ester832-01-961 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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