2-(3,4-dichlorophenoxy)-2-phenylacetic acid

• ChemBase ID: 271763
• Molecular Formular: C14H10Cl2O3
• Molecular Mass: 297.1334
• Monoisotopic Mass: 296.00069954
• SMILES: C(C(=O)O)(Oc1cc(c(cc1)Cl)Cl)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2O3/c15-11-7-6-10(8-12(11)16)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: CAZXRHGXWHLFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 3,4-dichlorophenoxy(phenyl)acetic acid
• Synonyms: 2-(3,4-dichlorophenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09717785
• PubChem SID: 164327673
• PubChem CID: 13424828

CALCULATED PROPERTIES

• Acid pKa: 3.2245207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.183849
• LogD (pH = 7.4): 0.9970483
• Log P: 4.4380765
• Molar Refractivity: 72.5733 cm^3
• Polarizability: 28.604202 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 4.332

Product Information

• Purity: 95%