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

• ChemBase ID: 99646
• Molecular Formular: C9H5F3O5
• Molecular Mass: 250.1282096
• Monoisotopic Mass: 250.00890792
• SMILES: OC(=O)c1c(cc(cc1)C(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1)OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H5F3O5/c10-9(11,12)17-6-3-4(7(13)14)1-2-5(6)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: VVTIYBRREAGBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-(trifluoromethoxy)benzene-1,4-dicarboxylic acid
• Synonyms: 2-(Trifluoromethoxy)benzene-1,4-dicarboxylic acid; 2-(Trifluoromethoxy)terephthalic acid 97%; 2-(trifluoromethoxy)terephthalic acid

Database IDs

• CAS Number: 175278-21-4
• MDL Number: MFCD00203986
• PubChem SID: 162085909
• PubChem CID: 2777354

CALCULATED PROPERTIES

• Acid pKa: 2.8997009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1332694
• LogD (pH = 7.4): -3.7978406
• Log P: 2.7195232
• Molar Refractivity: 43.6407 cm^3
• Polarizability: 17.416153 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-272°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 97%