Methyl (2E)-4-bromo-2-butenoate

C₅H₇BrO₂CAS 6000-00-6179.01 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester

Properties

Molecular formula: C₅H₇BrO₂
Molar mass: 179.01 g/mol
Exact mass: 177.9629 Da
Boiling point: 83–85 °C (at 13 Torr)
logP: 1.11Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H314 Causes severe skin burns and eye damage14.9% of notifiers
H315 Causes skin irritation85.1% of notifiers
H318 Causes serious eye damage89.4% of notifiers
H335 May cause respiratory irritation85.1% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

6000-00-6

SMILES

COC(=O)/C=C/CBr

InChIKey

RWIKCBHOVNDESJ-NSCUHMNNSA-N

InChI

InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+

Weigh it out

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

Names and synonyms

13 names · show all

2-Butenoic acid, 4-bromo-, methyl ester
2-Butenoic acid, 4-bromo-, methyl ester, (2E)-
Crotonic acid, 4-bromo-, methyl ester, (E)-
2-Butenoic acid, 4-bromo-, methyl ester, (E)-
Methyl (E)-4-bromocrotonate
Methyl (E)-4-bromo-2-butenoate
Methyl trans-4-bromo-2-butenoate
(2E)-4-Bromo-2-butenoic acid methyl ester
trans-4-Bromobut-2-enoic acid methyl ester
(E)-4-Bromobut-2-enoic acid methyl ester
(E)-Methyl 4-bromocrotonate
Methyl trans-4-bromocrotonate
(E)-Methyl 4-bromobut-2-enoate

Work with Methyl (2E)-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 4-bromo-2-butenoate1117-71-1Stereo not defined

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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