2-[3-(difluoromethoxy)phenyl]acetic acid

• ChemBase ID: 94833
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: OC(=O)Cc1cc(ccc1)OC(F)F
• Canonical SMILES: FC(Oc1cccc(c1)CC(=O)O)F
• InChI: InChI=1S/C9H8F2O3/c10-9(11)14-7-3-1-2-6(4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
• InChIKey: FCKUTXMFTNGMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(difluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(difluoromethoxy)phenyl]acetic acid
• Synonyms: 3-(Carboxymethyl)-alpha,alpha-difluoroanisole; 3-(Difluoromethoxy)phenylacetic acid 98%; 2-[3-(difluoromethoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD00236238
• PubChem SID: 162081487
• PubChem CID: 2774126

CALCULATED PROPERTIES

• Acid pKa: 3.8639565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7396274
• LogD (pH = 7.4): -0.8517584
• Log P: 2.3800812
• Molar Refractivity: 43.8377 cm^3
• Polarizability: 16.70151 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.779

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%