3-Bromo-4-iodobenzoic acid methyl ester

C₈H₆BrIO₂CAS 249647-24-3340.94 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 swallowed33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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

249647-24-3

SMILES

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

InChIKey

OIMBMPVAESWCEA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Methyl 3-bromo-4-iodobenzoate

Work with 3-Bromo-4-iodobenzoic acid methyl ester

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-bromo-4-methylbenzoate104901-43-171 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-269 % similar Methyl 4-iodo-3-methylbenzoate5471-81-869 % similar Methyl 4-bromo-3-methylbenzoate148547-19-767 % similar Methyl 4-amino-3-bromobenzoate106896-49-565 % similar Methyl 3-hydroxy-4-iodobenzoate157942-12-665 % similar Methyl 3-bromo-4-hydroxybenzoate29415-97-265 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-465 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 5-bromo-2-iodobenzoate181765-86-6 Methyl 3-bromo-5-iodobenzoate188813-07-2

Elsewhere

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