Methyl 4-bromobutyrate

C5H9BrO2CAS 4897-84-1181.03 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
1.371 g/mL (at 25 °C)
Melting point
175–190 °C
Boiling point
186.5 °C
logP
1.33Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 5-bromopentanoate5454-83-188 % similar Methyl 6-bromohexanoate14273-90-684 % similar Methyl 8-bromooctanoate26825-92-384 % similar Methyl 3-bromopropanoate3395-91-375 % similar Dimethyl glutarate1119-40-073 % similar Dimethyladipate627-93-070 % similar Dimethyl sebacate106-79-667 % similar Dimethyl octadecanedioate1472-93-167 % 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 [3-(Bromomethyl)oxetan-3-yl]methanol22633-44-9 Methyl 2-bromo-2-methylpropanoate23426-63-3 (2S)-2-Bromo-3-methylbutanoic acid26782-75-2 Isopropyl bromoacetate29921-57-1 Methyl 2-bromobutanoate3196-15-4

Elsewhere

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