chempirical

Methyl 4-bromo-2-butenoate

C5H7BrO2CAS 1117-71-1179.01 g/mol

Open in Covalent MOL file
OOBr
AlkeneAlkyl halideEster

Properties

Molecular formula
C5H7BrO2
Molar mass
179.01 g/mol
Exact mass
177.9629 Da
Density
1.49 g/mL (at 19 °C)
Boiling point
87 °C (at 15 Torr)
logP
1.11Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1117-71-1
SMILES
COC(=O)C=CCBr
InChIKey
RWIKCBHOVNDESJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • 2-Butenoic acid, 4-bromo-, methyl ester
  • Crotonic acid, 4-bromo-, methyl ester
  • Methyl 4-bromocrotonate
  • Methyl bromocrotonate
  • Methyl γ-bromocrotonate
  • 4-Bromo-2-butenoic acid methyl ester
  • NSC 77073
  • 4-Bromocrotonic acid methyl ester

Work with Methyl 4-bromo-2-butenoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methyl (2E)-4-bromo-2-butenoate6000-00-6Defined stereoisomer

Similar compounds

Ethyl (E)-4-bromobut-2-enoate37746-78-460 % similar Dimethyl maleate624-48-658 % similar Dimethyl fumarate624-49-758 % similar Methyl 2-hexenoate2396-77-257 % similar Methyl crotonate623-43-852 % similar Methyl oct-2-enoate7367-81-952 % similar Methyl 2-nonenoate111-79-550 % similar 4-Bromocrotonic acid13991-36-148 % similar

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

Same formula

Methyl 2-(bromomethyl)-2-propenoate4224-69-5 2-Bromoethyl acrylate4823-47-6 Methyl 1-bromocyclopropanecarboxylate96999-01-8

Elsewhere

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