3-(2,5-dichlorophenoxy)propanoic acid

• ChemBase ID: 259724
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(cc(ccc1Cl)Cl)OCCC(=O)O
• Canonical SMILES: OC(=O)CCOc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C9H8Cl2O3/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: IOPJZIQVDBFLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00956876
• PubChem SID: 164315634
• PubChem CID: 819307

CALCULATED PROPERTIES

• Acid pKa: 3.3840551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6358466
• LogD (pH = 7.4): -0.66823095
• Log P: 2.7386599
• Molar Refractivity: 52.9148 cm^3
• Polarizability: 20.946299 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%