chempirical

Methyl 2-bromobutanoate

C5H9BrO2CAS 3196-15-4181.03 g/mol

Open in Covalent MOL file
BrOO
Alkyl halideEster

Properties

Molecular formula
C5H9BrO2
Molar mass
181.03 g/mol
Exact mass
179.9786 Da
Density
1.4022 g/mL (at 25 °C)
Melting point
116 °C
Boiling point
168 °C
logP
1.33Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
3196-15-4
SMILES
CCC(Br)C(=O)OC
InChIKey
UFQQDNMQADCHGH-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3

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Names and synonyms

10 names
  • Butanoic acid, 2-bromo-, methyl ester
  • Butyric acid, 2-bromo-, methyl ester
  • Methyl 2-bromobutyrate
  • Methyl α-bromobutyrate
  • 2-Bromobutyric acid methyl ester
  • (±)-Methyl 2-bromobutanoate
  • α-Bromobutanoic acid methyl ester
  • NSC 21974
  • (Dl)-(Methyl 2-bromobutyrate)
  • 2-Bromobutanoic acid methyl ester

Work with Methyl 2-bromobutanoate

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

Methyl 2-bromobutanoate69043-96-5100 % similar Methyl 2,3-dibromopropionate1729-67-564 % similar Ethyl α-bromobutyrate533-68-662 % similar Methyl 2-bromohexanoate5445-19-261 % similar 1,3-Dimethyl 2-ethylpropanedioate26717-67-959 % similar Methyl 2-bromotetradecanoate16631-25-758 % similar Methyl 2-bromooctanoate5445-22-758 % similar (±)-Methyl 2-methylbutanoate868-57-555 % 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 4-bromobutyrate4897-84-1 Ethyl 2-bromopropionate535-11-5

Elsewhere

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