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

C₅H₅BrO₃CAS 80715-22-6193.00 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H227 Combustible liquid66.7% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage66.7% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

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

Weigh it out

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

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 4,5-Dimethyl-1,3-dioxol-2-one37830-90-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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