Methyl4-bromofuran-2-carboxylate

C₆H₅BrO₃CAS 58235-80-6205.01 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₆H₅BrO₃
Molar mass: 205.01 g/mol
Exact mass: 203.9422 Da
logP: 1.83Crippen estimate
Polar surface area: 39.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302+H332 Harmful if swallowed or if inhaled94.9% of notifiers
H302 Harmful if swallowed97.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled94.9% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

58235-80-6

SMILES

COC(=O)C1=CC(=CO1)Br

InChIKey

RKEXKLRKXLRNMV-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BrO3/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3

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Names and synonyms

1 names

Methyl 4-bromofuran-2-carboxylate

Work with Methyl4-bromofuran-2-carboxylate

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 3,5-dibromobenzoate51329-15-855 % similar Dimethyl 5-bromoisophthalate51760-21-555 % similar Dimethyl 4-bromopyridine-2,6-dicarboxylate162102-79-650 % similar Methyl 3-bromobenzoate618-89-349 % similar Methyl 4-bromobenzoate619-42-149 % similar 2,5-Dimethyl 2,5-furandicarboxylate4282-32-048 % similar Methyl 5-bromopyridine-3-carboxylate29681-44-547 % similar Methyl 4-bromothiophene-2-carboxylate62224-16-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 5-bromo-2-furoate2527-99-3

Elsewhere

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