2-(3,4-dichlorophenoxy)propanoic acid

• ChemBase ID: 260096
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: C(=O)(C(Oc1cc(c(cc1)Cl)Cl)C)O
• Canonical SMILES: OC(=O)C(Oc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-6-2-3-7(10)8(11)4-6/h2-5H,1H3,(H,12,13)
• InChIKey: BIPAGODSEBNAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenoxy)propanoic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenoxy)propanoic acid
• Synonyms: 2-(3,4-dichlorophenoxy)propanoic acid

Database IDs

• CAS Number: 3307-41-3
• MDL Number: MFCD03422223
• PubChem SID: 164316006
• PubChem CID: 18704

CALCULATED PROPERTIES

• Acid pKa: 2.9407196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5541237
• LogD (pH = 7.4): -0.410808
• Log P: 3.0704114
• Molar Refractivity: 52.7093 cm^3
• Polarizability: 20.953379 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.338

Product Information

• Purity: 95%