2,3,5-trifluoro-4-methoxybenzoic acid

• ChemBase ID: 294841
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: COc1c(F)c(F)c(cc1F)C(=O)O
• Canonical SMILES: COc1c(F)cc(c(c1F)F)C(=O)O
• InChI: InChI=1S/C8H5F3O3/c1-14-7-4(9)2-3(8(12)13)5(10)6(7)11/h2H,1H3,(H,12,13)
• InChIKey: SGQBBRRGMRJQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 2,3,5-trifluoro-4-methoxybenzoic acid
• Synonyms: 4-Methoxy-2,3,5-trifluorobenzoic acid

Database IDs

• CAS Number: 1003709-67-8
• MDL Number: MFCDN/A6797838
• PubChem SID: 180680372
• PubChem CID: 22401963

CALCULATED PROPERTIES

• Acid pKa: 2.989274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57107866
• LogD (pH = 7.4): -1.5745881
• Log P: 1.9012632
• Molar Refractivity: 40.4266 cm^3
• Polarizability: 14.746689 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%