3-(2-chlorophenoxy)propanoic acid

• ChemBase ID: 256242
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(CCOc1c(Cl)cccc1)O
• Canonical SMILES: OC(=O)CCOc1ccccc1Cl
• InChI: InChI=1S/C9H9ClO3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: UZFYWLRSVDZCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02295728
• PubChem SID: 164312152
• PubChem CID: 81598

CALCULATED PROPERTIES

• Acid pKa: 3.7089307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3444367
• LogD (pH = 7.4): -1.167238
• Log P: 2.1346152
• Molar Refractivity: 48.11 cm^3
• Polarizability: 18.996464 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.233

Product Information

• Purity: 95%