2-[4-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 271831
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: C1(C(C1)c1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)C1CC1C(=O)O)F
• InChI: InChI=1S/C11H10F2O3/c12-11(13)16-7-3-1-6(2-4-7)8-5-9(8)10(14)15/h1-4,8-9,11H,5H2,(H,14,15)
• InChIKey: XRVPPNOXFATEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-[4-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
• Synonyms: 2-[4-(difluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068259
• PubChem SID: 164327741
• PubChem CID: 43810284

CALCULATED PROPERTIES

• Acid pKa: 4.02746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2632244
• LogD (pH = 7.4): -0.39674765
• Log P: 2.7463605
• Molar Refractivity: 51.1586 cm^3
• Polarizability: 19.614773 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%