2-(2,5-dichlorophenoxy)propanoic acid

• ChemBase ID: 25676
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(OC(C(=O)O)C)cc(ccc1Cl)Cl
• Canonical SMILES: CC(C(=O)O)Oc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: LDRYOEIGQCIMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6965-71-5
• MDL Number: MFCD00020405
• PubChem SID: 160988983
• PubChem CID: 97971

CALCULATED PROPERTIES

• Acid pKa: 2.9498622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5623648
• LogD (pH = 7.4): -0.4098376
• Log P: 3.0704114
• Molar Refractivity: 52.7093 cm^3
• Polarizability: 20.946106 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%