2-[2-(difluoromethoxy)phenyl]acetic acid

• ChemBase ID: 70151
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: C(=O)(Cc1c(cccc1)OC(F)F)O
• Canonical SMILES: OC(=O)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C9H8F2O3/c10-9(11)14-7-4-2-1-3-6(7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
• InChIKey: HQSIEUGDICOLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(difluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2-(difluoromethoxy)phenyl]acetic acid
• Synonyms: 2-[2-(difluoromethoxy)phenyl]acetic acid; 2-(Difluoromethoxy)phenylacetic acid

Database IDs

• CAS Number: 86867-68-7
• MDL Number: MFCD00236237
• PubChem SID: 162035876
• PubChem CID: 2774125

CALCULATED PROPERTIES

• Acid pKa: 3.8647637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7404063
• LogD (pH = 7.4): -0.8513579
• Log P: 2.3800812
• Molar Refractivity: 43.8377 cm^3
• Polarizability: 16.701664 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.779

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%