chempirical

Methyl 3-bromopropanoate

C4H7BrO2CAS 3395-91-3167.00 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C4H7BrO2
Molar mass
167.00 g/mol
Exact mass
165.9629 Da
Density
1.4897 g/mL (at 15 °C)
Boiling point
80 °C (at 27 Torr)
logP
0.94Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
3395-91-3
SMILES
COC(=O)CCBr
InChIKey
KQEVIFKPZOGBMZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3

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Names and synonyms

8 names
  • Propanoic acid, 3-bromo-, methyl ester
  • Propionic acid, 3-bromo-, methyl ester
  • β-Bromopropionic acid methyl ester
  • Methyl β-bromopropionate
  • Methyl 3-bromopropionate
  • 3-Bromopropanoic acid methyl ester
  • 3-Bromopropionic acid methyl ester
  • NSC 3705

Reactions

Work with Methyl 3-bromopropanoate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 4-bromobutyrate4897-84-175 % similar Methyl 5-bromopentanoate5454-83-172 % similar Methyl 6-bromohexanoate14273-90-669 % similar Dimethyl succinate106-65-067 % similar Dimethyl glutarate1119-40-064 % similar Dimethyl adipate627-93-061 % similar Dimethyl sebacate106-79-658 % similar 1,12-Dimethyl dodecanedioate1731-79-958 % similar

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

Same formula

Ethyl bromoacetate105-36-2 Bromoisobutyric acid2052-01-9 4-Bromobutanoic acid2623-87-2 1-Bromoethyl acetate40258-78-4 2-(Bromomethyl)-1,3-dioxolane4360-63-8 Methyl 2-bromopropanoate5445-17-0 2-Bromobutyric acid80-58-0 2-Bromoethyl acetate927-68-4

Elsewhere

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