3-(2,3-dichlorophenoxy)propanoic acid

• ChemBase ID: 259864
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(c(Cl)cccc1OCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCOc1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O3/c10-6-2-1-3-7(9(6)11)14-5-4-8(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: CRNLCJQJWPINRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09712673
• PubChem SID: 164315774
• PubChem CID: 20993009

CALCULATED PROPERTIES

• Acid pKa: 3.379787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63176996
• LogD (pH = 7.4): -0.6692766
• Log P: 2.7386599
• Molar Refractivity: 52.9148 cm^3
• Polarizability: 20.976643 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%