3-[2-(2,4-dichlorophenoxy)phenyl]propanoic acid

• ChemBase ID: 42473
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: O(c1c(cc(cc1)Cl)Cl)c1c(CCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CCc1ccccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2O3/c16-11-6-7-14(12(17)9-11)20-13-4-2-1-3-10(13)5-8-15(18)19/h1-4,6-7,9H,5,8H2,(H,18,19)
• InChIKey: DDTJUXHTRMKODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 86308-89-6
• MDL Number: MFCD05663818
• PubChem SID: 162047236
• PubChem CID: 2764441

CALCULATED PROPERTIES

• Acid pKa: 3.7035131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9685266
• LogD (pH = 7.4): 1.4598846
• Log P: 4.7639394
• Molar Refractivity: 77.817 cm^3
• Polarizability: 30.48491 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 107 °C; 104-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%