Ethyl α-bromobutyrate

C6H11BrO2CAS 533-68-6195.06 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C6H11BrO2
Molar mass
195.06 g/mol
Exact mass
193.9942 Da
Density
1.3263 g/mL (at 11.5 °C)
Melting point
142–144 °C
Boiling point
177 °C
logP
1.72Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Danger
Flammable (GHS02)Corrosive (GHS05)Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
533-68-6
SMILES
CCOC(=O)C(Br)CC
InChIKey
XIMFCGSNSKXPBO-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3

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

Names and synonyms

9 names
  • Butanoic acid, 2-bromo-, ethyl ester
  • Butyric acid, 2-bromo-, ethyl ester
  • Butyric acid, α-bromo-, ethyl ester
  • Ethyl 2-bromobutyrate
  • Ethyl 2-bromobutanoate
  • 2-Bromobutanoic acid ethyl ester
  • 2-Bromobutyric acid ethyl ester
  • NSC 8855
  • Ethyl bromobutanoate

Work with Ethyl α-bromobutyrate

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

1,6-Diethyl 2,5-dibromohexanedioate869-10-374 % similar Ethyl 2,3-dibromopropanoate3674-13-369 % similar Ethyl α-bromovalerate615-83-867 % similar Ethyl 2,4-dibromobutyrate36847-51-565 % similar Ethyl 2-bromohexanoate615-96-363 % similar Methyl 2-bromobutanoate3196-15-462 % similar Methyl 2-bromobutanoate69043-96-562 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-bromo-3-methylbutanoate26330-51-8 Ethyl 4-bromobutyrate2969-81-5 2-(2-Bromoethyl)-1,3-dioxane33884-43-4 6-Bromohexanoic acid4224-70-8 4-Acetoxy-1-bromobutane4753-59-7 tert-Butyl bromoacetate5292-43-3 Methyl 5-bromopentanoate5454-83-1 2-Methylpropyl 2-bromoacetate59956-48-8

Elsewhere

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