chempirical

Isopropyl bromoacetate

C5H9BrO2CAS 29921-57-1181.03 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
1.398 g/mL (at 20 °C)
Boiling point
52–54 °C (at 10 Torr)
logP
1.33Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
29921-57-1
SMILES
CC(C)OC(=O)CBr
InChIKey
JCWLEWKPXYZHGQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3

Weigh it out

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

Names and synonyms

8 names
  • Acetic acid, 2-bromo-, 1-methylethyl ester
  • Acetic acid, bromo-, isopropyl ester
  • Acetic acid, bromo-, 1-methylethyl ester
  • 1-Methylethyl monobromoacetate
  • Isopropyl α-bromoacetate
  • Bromoacetic acid isopropyl ester
  • 2-Bromoacetic acid isopropyl ester
  • Isopropyl 2-bromoacetate

Work with Isopropyl bromoacetate

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

Diisopropyl malonate13195-64-763 % similar Diisopropyl succinate924-88-963 % similar Isopropyl propionate637-78-558 % similar Diisopropyl adipate6938-94-958 % similar Isopropyl chloroacetate105-48-656 % similar Isopropyl glycolate623-61-056 % similar Diisopropyl sebacate7491-02-356 % similar Isopropyl butanoate638-11-954 % 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 Methyl 2-bromobutanoate3196-15-4 Methyl 4-bromobutyrate4897-84-1 Ethyl 2-bromopropionate535-11-5

Elsewhere

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