7,7-difluorobicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 248060
• Molecular Formular: C8H10F2O2
• Molecular Mass: 176.1606064
• Monoisotopic Mass: 176.064886
• SMILES: C1(C2C(CC1CC2)C(=O)O)(F)F
• Canonical SMILES: OC(=O)C1CC2C(C1CC2)(F)F
• InChI: InChI=1S/C8H10F2O2/c9-8(10)4-1-2-6(8)5(3-4)7(11)12/h4-6H,1-3H2,(H,11,12)
• InChIKey: HRNUGJYDRBDIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-difluorobicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 7,7-difluorobicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 7,7-difluorobicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• PubChem SID: 164303970
• PubChem CID: 71758380

CALCULATED PROPERTIES

• Acid pKa: 4.216636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12441166
• LogD (pH = 7.4): -1.5947028
• Log P: 1.4273653
• Molar Refractivity: 36.8713 cm^3
• Polarizability: 14.226704 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%