4-Chloro-3-iodobenzoic acid

C7H4ClIO2CAS 42860-04-8282.46 g/mol

Open in Covalent MOL file
OHOClI
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4ClIO2
Molar mass
282.46 g/mol
Exact mass
281.8945 Da
Melting point
216–217 °C
logP
2.64Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
42860-04-8
SMILES
O=C(O)c1ccc(Cl)c(I)c1
InChIKey
SDRURVZKYHGDAP-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClIO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

2 names
  • Benzoic acid, 4-chloro-3-iodo-
  • 3-Iodo-4-chlorobenzoic acid

Work with 4-Chloro-3-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

3,4-Dichlorobenzoic acid51-44-568 % similar 4-Chloro-3-methylbenzoic acid7697-29-265 % similar 4-Chloro-3-hydroxybenzoic acid34113-69-462 % similar 3-Iodo-4-methylbenzoic acid82998-57-062 % similar 4-Amino-3-iodobenzoic acid2122-63-660 % similar 3-Amino-4-chlorobenzoic acid2840-28-060 % similar 4-Chloro-3-fluorobenzoic acid403-17-860 % similar 3-Bromo-4-chlorobenzoic acid42860-10-660 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-iodobenzoic acid13421-00-6 4-Chloro-2-iodobenzoic acid13421-13-1 2-Chloro-5-iodobenzoic acid19094-56-5

Elsewhere

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