2,4,6-trifluoro-3-methoxybenzoic acid

• ChemBase ID: 296235
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: COc1c(cc(c(c1F)C(=O)O)F)F
• Canonical SMILES: COc1c(F)cc(c(c1F)C(=O)O)F
• InChI: InChI=1S/C8H5F3O3/c1-14-7-4(10)2-3(9)5(6(7)11)8(12)13/h2H,1H3,(H,12,13)
• InChIKey: HBJGDRQQDGUBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 2,4,6-trifluoro-3-methoxybenzoic acid
• Synonyms: 3-Methoxy-2,4,6-trifluorobenzoic acid; 2,4,6-Trifluoro-3-methoxybenzoic acid; 3-甲氧基-2,4,6-三氟苯甲酸

Database IDs

• CAS Number: 886499-94-1
• MDL Number: MFCD06660225
• PubChem SID: 180681766
• PubChem CID: 17750796

CALCULATED PROPERTIES

• Acid pKa: 2.4555216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0206219
• LogD (pH = 7.4): -1.6118202
• Log P: 1.9012632
• Molar Refractivity: 40.4266 cm^3
• Polarizability: 14.749011 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%