2-(3,5-dichlorophenoxy)propanoic acid

• ChemBase ID: 268829
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: C(=O)(C(Oc1cc(cc(c1)Cl)Cl)C)O
• Canonical SMILES: CC(C(=O)O)Oc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-6(10)2-7(11)4-8/h2-5H,1H3,(H,12,13)
• InChIKey: ZLRMHHUHESVKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenoxy)propanoic acid
• IUPAC Traditional name: 2-(3,5-dichlorophenoxy)propanoic acid
• Synonyms: 2-(3,5-dichlorophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09712570
• PubChem SID: 164324739
• PubChem CID: 20059761

CALCULATED PROPERTIES

• Acid pKa: 2.946214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55907416
• LogD (pH = 7.4): -0.41022703
• Log P: 3.0704114
• Molar Refractivity: 52.7093 cm^3
• Polarizability: 20.935354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.274

Product Information

• Purity: 95%