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

• ChemBase ID: 271463
• Molecular Formular: C14H10Cl2O3
• Molecular Mass: 297.1334
• Monoisotopic Mass: 296.00069954
• SMILES: O(c1c(c(Cl)ccc1)Cl)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H10Cl2O3/c15-10-7-4-8-11(12(10)16)19-13(14(17)18)9-5-2-1-3-6-9/h1-8,13H,(H,17,18)
• InChIKey: KVZZXAUDEDBEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09704702
• PubChem SID: 164327373
• PubChem CID: 20985312

CALCULATED PROPERTIES

• Acid pKa: 3.2283943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1874986
• LogD (pH = 7.4): 0.9977646
• Log P: 4.4380765
• Molar Refractivity: 72.5733 cm^3
• Polarizability: 28.628157 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 4.102

Product Information

• Purity: 95%