5-Chloro-2-iodobenzoic acid

C₇H₄ClIO₂CAS 13421-00-6282.46 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄ClIO₂
Molar mass: 282.46 g/mol
Exact mass: 281.8945 Da
logP: 2.64Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
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
H318 Causes serious eye damage33.3% 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13421-00-6

SMILES

C1=CC(=C(C=C1Cl)C(=O)O)I

InChIKey

NRPQWTVTBCRPEL-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Weigh it out

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

Work with 5-Chloro-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-Chlorophthalic acid89-20-368 % similar 2,5-Dichlorobenzoic acid50-79-366 % similar 5-Chloro-2-methylbenzoic acid7499-06-165 % similar 2,5-Diiodobenzoic acid14192-12-264 % similar 5-Chlorosalicylic acid321-14-262 % similar 2-Amino-4-chlorobenzoic acid89-77-062 % similar 2-Bromo-5-chlorobenzoic acid21739-93-560 % similar 5-Bromo-2-iodobenzoic acid21740-00-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-2-iodobenzoic acid13421-13-1 2-Chloro-5-iodobenzoic acid19094-56-5 4-Chloro-3-iodobenzoic acid42860-04-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook