chempirical

4-(Bromomethyl)-5-methyl-1,3-dioxol-2-one

C5H5BrO3CAS 80715-22-6193.00 g/mol

Open in Covalent MOL file
OOOBr
Alkyl halide

Properties

Molecular formula
C5H5BrO3
Molar mass
193.00 g/mol
Exact mass
191.9422 Da
Boiling point
115–120 °C (at 5 Torr)
logP
1.44Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
80715-22-6
SMILES
Cc1oc(=O)oc1CBr
InChIKey
GWFALVUXAGYMHR-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3

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Names and synonyms

4 names
  • 1,3-Dioxol-2-one, 4-(bromomethyl)-5-methyl-
  • (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl bromide
  • 5-(Bromomethyl)-4-methyl-2-oxo-1,3-dioxole
  • 4-(Bromomethyl)-5-methyl-2-oxo-1,3-dioxole

Work with 4-(Bromomethyl)-5-methyl-1,3-dioxol-2-one

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

4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one80841-78-761 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook