2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid

• ChemBase ID: 264110
• Molecular Formular: C5H4F4O2
• Molecular Mass: 172.0776728
• Monoisotopic Mass: 172.01474225
• SMILES: C1(C(CC1(F)F)C(=O)O)(F)F
• Canonical SMILES: OC(=O)C1CC(C1(F)F)(F)F
• InChI: InChI=1S/C5H4F4O2/c6-4(7)1-2(3(10)11)5(4,8)9/h2H,1H2,(H,10,11)
• InChIKey: YPIGSOZDUWOJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid
• Synonyms: 2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09971688
• PubChem SID: 164320020
• PubChem CID: 22572613

CALCULATED PROPERTIES

• Acid pKa: 3.2485502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1030053
• LogD (pH = 7.4): -2.3079395
• Log P: 1.1285584
• Molar Refractivity: 25.0423 cm^3
• Polarizability: 9.673525 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%