2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 245210
• Molecular Formular: C9H5F5O2
• Molecular Mass: 240.126816
• Monoisotopic Mass: 240.0209705
• SMILES: C(c1c(C(F)(F)F)cccc1)(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5F5O2/c10-8(11,7(15)16)5-3-1-2-4-6(5)9(12,13)14/h1-4H,(H,15,16)
• InChIKey: XXGYJZCVWVRSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: difluoro[2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD17223370
• PubChem SID: 164301120
• PubChem CID: 62801817

CALCULATED PROPERTIES

• Acid pKa: 2.161377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13403623
• LogD (pH = 7.4): -0.26421636
• Log P: 3.256851
• Molar Refractivity: 43.4581 cm^3
• Polarizability: 15.7721195 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.993

Product Information

• Purity: 95%