Methyl 3-bromopyruvate

C₄H₅BrO₃CAS 7425-63-0180.99 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₄H₅BrO₃
Molar mass: 180.99 g/mol
Exact mass: 179.9422 Da
logP: 0.12Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

7425-63-0

SMILES

COC(=O)C(=O)CBr

InChIKey

MQONVZMIFQQQHA-UHFFFAOYSA-N

InChI

InChI=1S/C4H5BrO3/c1-8-4(7)3(6)2-5/h2H2,1H3

Weigh it out

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Names and synonyms

1 names

Methyl bromopyruvate

Work with Methyl 3-bromopyruvate

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 2-(bromomethyl)-2-propenoate4224-69-557 % similar Ethyl bromopyruvate70-23-557 % similar Dimethyl 2-oxoglutarate13192-04-652 % similar Methyl acetopyruvate20577-61-152 % similar Dimethyl oxalate553-90-250 % similar 1,4-Dibromo-2,3-butanedione6305-43-750 % similar Methyl 2-bromoacetate96-32-250 % similar Methyl pyruvate600-22-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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