2-(2,3-dichlorophenoxy)propanoic acid

• ChemBase ID: 25778
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(c(OC(C(=O)O)C)cccc1Cl)Cl
• Canonical SMILES: CC(C(=O)O)Oc1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-7-4-2-3-6(10)8(7)11/h2-5H,1H3,(H,12,13)
• InChIKey: NWUQBIJTVNMDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06661948
• PubChem SID: 160989085
• PubChem CID: 13259415

CALCULATED PROPERTIES

• Acid pKa: 2.9455986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55851954
• LogD (pH = 7.4): -0.41029242
• Log P: 3.0704114
• Molar Refractivity: 52.7093 cm^3
• Polarizability: 20.976425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.144

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%