Methyl 3-bromo-5-iodobenzoate

C8H6BrIO2CAS 188813-07-2340.94 g/mol

Open in Covalent MOL file
OOBrI
Aryl halideEster

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Dimethyl 5-iodoisophthalate51839-15-777 % similar Methyl 3,5-dibromobenzoate51329-15-873 % similar Dimethyl 5-bromoisophthalate51760-21-573 % similar Methyl 5-bromo-3-hydroxybenzoate192810-12-161 % similar Methyl 3-iodobenzoate618-91-758 % similar Dimethyl 4-bromopyridine-2,6-dicarboxylate162102-79-657 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-457 % similar Methyl 3-bromo-5-(trifluoromethyl)benzoate187331-46-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 5-bromo-2-iodobenzoate181765-86-6 3-Bromo-4-iodobenzoic acid methyl ester249647-24-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook