3-(3,5-dichlorophenoxy)propanoic acid

• ChemBase ID: 284787
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: C(=O)(CCOc1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: OC(=O)CCOc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2O3/c10-6-3-7(11)5-8(4-6)14-2-1-9(12)13/h3-5H,1-2H2,(H,12,13)
• InChIKey: KCXNBTVQFJREHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09704798
• PubChem SID: 180670318
• PubChem CID: 20985404

CALCULATED PROPERTIES

• Acid pKa: 3.3803658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6323228
• LogD (pH = 7.4): -0.6691352
• Log P: 2.7386599
• Molar Refractivity: 52.9148 cm^3
• Polarizability: 20.935844 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.225

Product Information

• Purity: 95%