3-methyl-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 96929
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O=C(c1cc(cc(c1)OC(F)(F)F)C)O
• Canonical SMILES: Cc1cc(cc(c1)C(=O)O)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-5-2-6(8(13)14)4-7(3-5)15-9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: OCLLNMRZSFBMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-methyl-5-(trifluoromethoxy)benzoic acid
• Synonyms: 3-Methyl-5-(trifluoromethoxy)benzoic acid; 3-Methyl-5-(trifluoromethoxy)benzoic acid; 3-甲基-5-(三氟甲氧基)苯甲酸, JRD

Database IDs

• MDL Number: MFCD08741402
• PubChem SID: 162083573
• PubChem CID: 26985612

CALCULATED PROPERTIES

• Acid pKa: 3.8145266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8871953
• LogD (pH = 7.4): 0.3197106
• Log P: 3.5753617
• Molar Refractivity: 41.4257 cm^3
• Polarizability: 16.543432 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°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%