3,5-bis(carbonofluoridoyl)benzoic acid

• ChemBase ID: 94700
• Molecular Formular: C9H4F2O4
• Molecular Mass: 214.1224664
• Monoisotopic Mass: 214.00776505
• SMILES: OC(=O)c1cc(cc(c1)C(=O)F)C(=O)F
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(=O)F)C(=O)F
• InChI: InChI=1S/C9H4F2O4/c10-7(12)4-1-5(8(11)13)3-6(2-4)9(14)15/h1-3H,(H,14,15)
• InChIKey: CMZMZWVNDIEGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(carbonofluoridoyl)benzoic acid
• IUPAC Traditional name: 3,5-bis(carbonofluoridoyl)benzoic acid
• Synonyms: 3,5-Bis(fluorocarbonyl)benzoic acid 98%

Database IDs

• MDL Number: MFCD07777114
• PubChem SID: 162081354
• PubChem CID: 44717330

CALCULATED PROPERTIES

• Acid pKa: 3.5799623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47720653
• LogD (pH = 7.4): -1.912452
• Log P: 1.4374753
• Molar Refractivity: 46.2736 cm^3
• Polarizability: 16.274755 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive