2-methoxy-4-(trifluoromethoxy)benzoic acid

• ChemBase ID: 296242
• Molecular Formular: C9H7F3O4
• Molecular Mass: 236.1446896
• Monoisotopic Mass: 236.02964336
• SMILES: COc1cc(ccc1C(=O)O)OC(F)(F)F
• Canonical SMILES: COc1cc(ccc1C(=O)O)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O4/c1-15-7-4-5(16-9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: GZSXIWDPTFEOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Methoxy-4-(trifluoromethoxy)benzoic acid; 2-甲氧基-4-(三氟甲氧基)苯甲酸

Database IDs

• EC Number: None
• MDL Number: MFCD04115966
• PubChem SID: 180681773
• PubChem CID: 3258908

CALCULATED PROPERTIES

• Acid pKa: 3.8882484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2872449
• LogD (pH = 7.4): -0.31535387
• Log P: 2.904269
• Molar Refractivity: 42.8477 cm^3
• Polarizability: 17.399433 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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%