3-(3,4-dichlorophenoxy)propanoic acid

• ChemBase ID: 256193
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(cc(ccc1Cl)OCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCOc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: HIJYXPCTXDQKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(3,4-dichlorophenoxy)propanoic acid
• Synonyms: 3-(3,4-dichlorophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD04037339
• PubChem SID: 164312103
• PubChem CID: 819311

CALCULATED PROPERTIES

• Acid pKa: 3.3748682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6270735
• LogD (pH = 7.4): -0.67047197
• Log P: 2.7386599
• Molar Refractivity: 52.9148 cm^3
• Polarizability: 20.953655 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%