4-Chlorophenoxyacetic acid

C8H7ClO3CAS 122-88-3186.59 g/mol

Open in Covalent MOL file
OHOOCl
Aryl halideCarboxylic acidEther

Properties

Molecular formula
C8H7ClO3
Molar mass
186.59 g/mol
Exact mass
186.0084 Da
Density
1.53 g/mL
Melting point
156–157 °C
pKa
3.56
Water solubility
957 mg/L (25 °C)
logP
1.80Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 607-073-00-3), via PubChem.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
122-88-3
SMILES
O=C(O)COc1ccc(Cl)cc1
InChIKey
SODPIMGUZLOIPE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

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

Names and synonyms

17 names · show all
  • Acetic acid, 2-(4-chlorophenoxy)-
  • Acetic acid, (p-chlorophenoxy)-
  • Acetic acid, (4-chlorophenoxy)-
  • 2-(4-Chlorophenoxy)acetic acid
  • 4-CPA
  • Tomatotone
  • (p-Chlorophenoxy)acetic acid
  • (4-Chlorophenoxy)acetic acid
  • BI 12
  • Tomatone
  • PCPA
  • p-CPA
  • P 10
  • NSC 8769
  • NSC 9213
  • HP 55
  • 2-(p-Chlorophenoxy)acetic acid

Work with 4-Chlorophenoxyacetic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium p-chlorophenoxyacetate13730-98-8Salt

Similar compounds

2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid]2245-53-678 % similar 3-(4-Chlorophenoxy)propanoic acid3284-79-570 % similar 3-Chlorophenoxyacetic acid588-32-968 % similar (4-Hydroxyphenoxy)acetic acid1878-84-866 % similar Phenoxyacetic acid122-59-865 % similar 4-Methoxyphenoxyacetic acid1877-75-464 % similar 2-(4-Bromophenoxy)acetic acid1878-91-764 % similar 4-Iodophenoxyacetic acid1878-94-064 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloromandelic acid10421-85-9 3-Chloromandelic acid16273-37-3 3-Chloro-4-hydroxy-5-methoxybenzaldehyde19463-48-0 2-Chloro-4-methoxybenzoic acid21971-21-1 (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-9 3-Chloro-2-methoxybenzoic acid3260-93-3 3-Chloro-4-hydroxyphenylacetic acid33697-81-3 5-Chloro-2-methoxybenzoic acid3438-16-2

Elsewhere

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