Methyl 5-bromo-2-iodobenzoate

C₈H₆BrIO₂CAS 181765-86-6340.94 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
logP: 2.84Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed93% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number

181765-86-6

SMILES

COC(=O)C1=C(C=CC(=C1)Br)I

InChIKey

CJRHLSZJEFJDLA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with Methyl 5-bromo-2-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 5-bromo-2-methylbenzoate79669-50-469 % similar Methyl 2,5-dibromobenzoate57381-43-867 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-263 % similar Methyl 2-amino-5-bromobenzoate52727-57-863 % similar Methyl 2-amino-4-bromobenzoate135484-83-261 % similar Methyl 5-bromo-2-formylbenzoate1016163-89-560 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-459 % similar 4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-259 % similar

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

Same formula

Methyl 3-bromo-5-iodobenzoate188813-07-2 3-Bromo-4-iodobenzoic acid methyl ester249647-24-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook