Methyl 3-bromo-5-iodobenzoate

C₈H₆BrIO₂CAS 188813-07-2340.94 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₈H₆BrIO₂
Molar mass: 340.94 g/mol
Exact mass: 339.8596 Da
Melting point: 62–63 °C
logP: 2.84Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

188813-07-2

SMILES

COC(=O)c1cc(Br)cc(I)c1

InChIKey

WUSQONUPNHFBOU-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3

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Names and synonyms

3 names

Benzoic acid, 3-bromo-5-iodo-, methyl ester
3-Bromo-5-iodobenzoic acid methyl ester
Methyl 5-bromo-3-iodobenzoate

Work with Methyl 3-bromo-5-iodobenzoate

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-dibromobenzoate51329-15-873 % similar Dimethyl 5-bromoisophthalate51760-21-573 % similar Methyl 3-iodobenzoate618-91-758 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-457 % similar Methyl 4-bromobenzoate619-42-156 % similar Methyl 4-iodobenzoate619-44-356 % similar Methyl 3-bromobenzoate618-89-356 % similar 3-Bromo-5-iodobenzoic acid188815-32-953 % similar

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

Elsewhere

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