4-(trifluoromethyl)benzene-1,2-dicarboxylic acid

• ChemBase ID: 9264
• Molecular Formular: C9H5F3O4
• Molecular Mass: 234.1288096
• Monoisotopic Mass: 234.0139933
• SMILES: c1c(cc(c(c1)C(=O)O)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: VNLYHYHJIXGBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)benzene-1,2-dicarboxylic acid
• Synonyms: 4-(Trifluoromethyl)phthalic acid

Database IDs

• CAS Number: 835-58-5
• MDL Number: MFCD00671572
• PubChem SID: 160972571
• PubChem CID: 599039

CALCULATED PROPERTIES

• Acid pKa: 2.8408246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79151577
• LogD (pH = 7.4): -3.315819
• Log P: 2.16626
• Molar Refractivity: 46.5441 cm^3
• Polarizability: 16.601843 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%