2-methoxy-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 97474
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O=C(c1c(cc(cc1)C(F)(F)F)OC)O
• Canonical SMILES: COc1cc(ccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: QWRIRBUKLBWVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-Methoxy-4-(trifluoromethyl)benzoic acid; 2-Carboxy-5-(trifluoromethyl)anisole; 4-Carboxy-3-methoxybenzotrifluoride; 2-Methoxy-4-(trifluoromethyl)benzoic acid; 2-甲氧基-4-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 448-36-2
• MDL Number: MFCD04115976
• PubChem SID: 162084081
• PubChem CID: 3690873

CALCULATED PROPERTIES

• Acid pKa: 3.6951132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54747796
• LogD (pH = 7.4): -0.9564297
• Log P: 2.351006
• Molar Refractivity: 45.7511 cm^3
• Polarizability: 16.59372 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C; 125-130°C

Safety Information

• Storage Warning: Irritant
• 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%; 98%