2-methoxy-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 100346
• Molecular Formular: C9H7F3O4
• Molecular Mass: 236.1446896
• Monoisotopic Mass: 236.02964336
• SMILES: OC(=O)c1c(ccc(c1)OC(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O4/c1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: HURBWIHJHDFCGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Methoxy-5-(trifluoromethoxy)benzoic acid; 2-Methoxy-5-(trifluoromethoxy)benzoic acid; 2-甲氧基-5-(三氟甲氧基)苯甲酸

Database IDs

• CAS Number: 191604-88-3
• MDL Number: MFCD01862055
• PubChem SID: 162086591
• PubChem CID: 2775286

CALCULATED PROPERTIES

• Acid pKa: 3.432251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84756577
• LogD (pH = 7.4): -0.49026626
• Log P: 2.904269
• Molar Refractivity: 42.8477 cm^3
• Polarizability: 17.399082 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68°C

Safety Information

• Storage Warning: Air Sensitive; 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: 96%