2,3-difluoro-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 8973
• Molecular Formular: C8H3F5O2
• Molecular Mass: 226.100236
• Monoisotopic Mass: 226.00532044
• SMILES: c1(ccc(c(c1F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F5O2/c9-5-3(7(14)15)1-2-4(6(5)10)8(11,12)13/h1-2H,(H,14,15)
• InChIKey: URRNELYPUJPPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2,3-difluoro-4-(trifluoromethyl)benzoic acid
• Synonyms: 2,3-Difluoro-4-(trifluoromethyl)benzoic acid; 4-Carboxy-2,3-difluorobenzotrifluoride; 4-Carboxy-alpha,alpha,alpha,2,3-pentafluorotoluene; 2,3-Difluoro-4-(trifluoromethyl)benzoic acid 98%

Database IDs

• CAS Number: 237424-17-8
• MDL Number: MFCD00236256
• PubChem SID: 160972280
• PubChem CID: 2737075

CALCULATED PROPERTIES

• Acid pKa: 2.961838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29685336
• LogD (pH = 7.4): -0.684869
• Log P: 2.794081
• Molar Refractivity: 39.7207 cm^3
• Polarizability: 13.977107 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false