4-Chloro-β,β-bis(4-chlorophenyl)benzenepropanoic acid

C21H15Cl3O2CAS 2168-06-1405.70 g/mol

Open in Covalent MOL file
OHOClClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C21H15Cl3O2
Molar mass
405.70 g/mol
Exact mass
404.0138 Da
Melting point
192–193 °C
logP
6.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 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
2168-06-1
SMILES
O=C(O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey
LHIVWYJOCNGZRI-UHFFFAOYSA-N
InChI
InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)

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Names and synonyms

3 names
  • Benzenepropanoic acid, 4-chloro-β,β-bis(4-chlorophenyl)-
  • Propionic acid, 3,3,3-tris(p-chlorophenyl)-
  • 3,3,3-Tris(4-chlorophenyl)propanoic acid

Work with 4-Chloro-β,β-bis(4-chlorophenyl)benzenepropanoic 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

3,3,3-Triphenylpropionic acid900-91-465 % similar (4-Chlorophenyl)acetic acid1878-66-655 % similar 3-(4-Chlorophenyl)propanoic acid2019-34-353 % similar 1-(p-Chlorophenyl)cyclopropanecarboxylic acid72934-37-351 % similar 4-Chlorophenoxyacetic acid122-88-350 % similar 2-((4-Chlorophenyl)sulfanyl)acetic acid3405-88-750 % similar 3-(4-Chlorophenyl) glutarate35271-74-050 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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