Methyl 4-bromobutyrate

C₅H₉BrO₂CAS 4897-84-1181.03 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₅H₉BrO₂
Molar mass: 181.03 g/mol
Exact mass: 179.9786 Da
Density: 1.371 g/mL (at 25 °C)
Melting point: 175–190 °C
Boiling point: 186.5 °C
logP: 1.33Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

4897-84-1

SMILES

COC(=O)CCCBr

InChIKey

QAWFLJGZSZIZHO-UHFFFAOYSA-N

InChI

InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3

Weigh it out

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

Names and synonyms

7 names

Butanoic acid, 4-bromo-, methyl ester
Butyric acid, 4-bromo-, methyl ester
Methyl γ-bromobutyrate
Methyl 4-bromobutanoate
4-Bromobutyric acid methyl ester
Methyl ω-bromobutyrate
4-Bromobutanoic acid methyl ester

Work with Methyl 4-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

Methyl 6-bromohexanoate14273-90-684 % similar Dimethyl glutarate1119-40-073 % similar Dimethyl adipate627-93-070 % similar Dimethyl sebacate106-79-667 % similar 1,12-Dimethyl dodecanedioate1731-79-967 % similar Dimethyl pimelate1732-08-767 % similar Dimethyl suberate1732-09-867 % similar Dimethyl azelate1732-10-167 % 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 Ethyl 2-bromopropionate535-11-5

Elsewhere

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