2-methoxy-4,6-bis(trifluoromethyl)benzoic acid

• ChemBase ID: 296215
• Molecular Formular: C10H6F6O3
• Molecular Mass: 288.1432592
• Monoisotopic Mass: 288.02211337
• SMILES: C(c1cc(c(c(c1)OC)C(=O)O)C(F)(F)F)(F)(F)F
• Canonical SMILES: COc1cc(cc(c1C(=O)O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O3/c1-19-6-3-4(9(11,12)13)2-5(10(14,15)16)7(6)8(17)18/h2-3H,1H3,(H,17,18)
• InChIKey: IIWWKGJYKXFWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,6-bis(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-4,6-bis(trifluoromethyl)benzoic acid
• Synonyms: 2,4-Bis(trifluoromethyl)-6-methoxybenzoic acid; 6-Methoxy-2,4-bis(trifluoromethyl)benzoic acid; 2-Methoxy-4,6-bis(trifluoroMethyl)benzoic acid; 2,4-双(三氟甲基)-6-甲氧基苯甲酸

Database IDs

• CAS Number: 180134-15-0
• MDL Number: MFCD00728738
• PubChem SID: 180681746
• PubChem CID: 2741287

CALCULATED PROPERTIES

• Acid pKa: 2.7309291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52857155
• LogD (pH = 7.4): -0.27022132
• Log P: 3.2288544
• Molar Refractivity: 51.7248 cm^3
• Polarizability: 18.315012 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159°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%