4-Bromo-2-iodobenzoic acid

C₇H₄BrIO₂CAS 1133123-02-0326.92 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄BrIO₂
Molar mass: 326.92 g/mol
Exact mass: 325.8439 Da
logP: 2.75Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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

1133123-02-0

SMILES

C1=CC(=C(C=C1Br)I)C(=O)O

InChIKey

JYNKVVLDGGRVFE-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrIO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

Weigh it out

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

Work with 4-Bromo-2-iodobenzoic acid

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

4-Bromophthalic acid6968-28-168 % similar 4-Bromo-2-methylbenzoic acid68837-59-265 % similar 2,4-Dibromobenzoic acid611-00-764 % similar 4-Bromo-2-hydroxybenzoic acid1666-28-062 % similar 2-Amino-4-bromobenzoic acid20776-50-562 % similar 4-Bromo-2-fluorobenzoic acid112704-79-760 % similar 4-Chloro-2-iodobenzoic acid13421-13-160 % similar 4-Fluoro-2-iodobenzoic acid56096-89-060 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-5-iodobenzoic acid188815-32-9 5-Bromo-2-iodobenzoic acid21740-00-1 2-Bromo-5-iodobenzoic acid25252-00-0

Elsewhere

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