2-Bromo-4-butyrolactone

C₄H₅BrO₂CAS 5061-21-2164.99 g/mol

Open in Covalent MOL file

Alkyl halide Ester Lactone

Properties

Molecular formula: C₄H₅BrO₂
Molar mass: 164.99 g/mol
Exact mass: 163.9473 Da
Density: 1.825 g/mL (at 20 °C)
Boiling point: 130–135 °C (at 20 Torr)
logP: 0.70Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

5061-21-2

SMILES

O=C1OCCC1Br

InChIKey

LFJJGHGXHXXDFT-UHFFFAOYSA-N

InChI

InChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2

Weigh it out

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

Names and synonyms

16 names · show all

2(3H)-Furanone, 3-bromodihydro-
Butyric acid, 2-bromo-4-hydroxy-, γ-lactone
2(3H)-Furanone, 3-bromodihydro-, (±)-
Butyric acid, α-bromo-γ-hydroxy-, γ-lactone
3-Bromodihydro-2(3H)-furanone
α-Bromo-γ-butyrolactone
α-Bromobutyric acid γ-lactone
3-Bromo-4,5-dihydro-2(3H)-furanone
2-Bromo-γ-butyrolactone
3-Bromo-2-oxotetrahydrofuran
(±)-3-Bromo-4,5-dihydro-2(3H)-furanone
NSC 11726
NSC 56959
3-Bromotetrahydrofuran-2-one
2-Bromo-4-butanolide
3-Bromooxolan-2-one

Work with 2-Bromo-4-butyrolactone

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

1,6-Diethyl 2,5-dibromohexanedioate869-10-359 % similar Ethyl α-bromovalerate615-83-853 % similar Dimethyl2,2'-dibromoadipate868-72-452 % similar Ethyl 2,4-dibromobutyrate36847-51-552 % similar Ethyl 2-bromohexanoate615-96-350 % similar α-Hydroxy-γ-butyrolactone19444-84-948 % similar (S)-(-)-Alpha-hydroxy-gamma-butyrolactone52079-23-948 % similar (R)-(+)-Alpha-hydroxy-gamma-butyrolactone56881-90-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromocrotonic acid13991-36-1 2-(Bromomethyl)acrylic acid72707-66-5

Elsewhere

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