2-[2-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 278092
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: C1(C(C1)C(=O)O)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C1CC1C(=O)O)F
• InChI: InChI=1S/C11H10F2O3/c12-11(13)16-9-4-2-1-3-6(9)7-5-8(7)10(14)15/h1-4,7-8,11H,5H2,(H,14,15)
• InChIKey: VEQHUVWIKWWTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-[2-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
• Synonyms: 2-[2-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068286
• PubChem SID: 164334002
• PubChem CID: 43810313

CALCULATED PROPERTIES

• Acid pKa: 4.0292463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2649368
• LogD (pH = 7.4): -0.39569473
• Log P: 2.7463605
• Molar Refractivity: 51.1586 cm^3
• Polarizability: 19.614925 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%