chempirical

Ethyl 3-bromopropionate

C5H9BrO2CAS 539-74-2181.03 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C5H9BrO2
Molar mass
181.03 g/mol
Exact mass
179.9786 Da
Density
1.4123 g/mL (at 18 °C)
Melting point
184–186 °C
Boiling point
179 °C
logP
1.33Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
539-74-2
SMILES
CCOC(=O)CCBr
InChIKey
FQTIYMRSUOADDK-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3

Weigh it out

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

Names and synonyms

9 names
  • Propanoic acid, 3-bromo-, ethyl ester
  • Propionic acid, 3-bromo-, ethyl ester
  • Ethyl 3-bromopropanoate
  • Ethyl β-bromopropionate
  • 3-Bromopropionic acid ethyl ester
  • 2-Ethoxycarbonylethyl bromide
  • β-Bromopropionic acid ethyl ester
  • 3-Bromopropanoic acid ethyl ester
  • NSC 21812

Reactions

Work with Ethyl 3-bromopropionate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 5-bromovalerate14660-52-774 % similar Ethyl 6-bromohexanoate25542-62-571 % similar Ethyl 9-bromononanoate28598-81-471 % similar Ethyl 7-bromoheptanoate29823-18-571 % similar Ethyl 8-bromooctanoate29823-21-071 % similar Diethyl glutarate818-38-267 % similar Ethyl bromoacetate105-36-262 % similar Ethyl butyrate105-54-462 % similar

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

Same formula

Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-7 2-(2-Bromoethyl)-1,3-dioxolane18742-02-4 5-Bromopentanoic acid2067-33-6 Methyl 2-bromo-2-methylpropanoate23426-63-3 (2S)-2-Bromo-3-methylbutanoic acid26782-75-2 Isopropyl bromoacetate29921-57-1 Methyl 2-bromobutanoate3196-15-4 Methyl 4-bromobutyrate4897-84-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia