2-hydroxy-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 98283
• Molecular Formular: C8H5F3O4
• Molecular Mass: 222.1181096
• Monoisotopic Mass: 222.0139933
• SMILES: O(c1cc(c(cc1)O)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1O)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)
• InChIKey: HNYMLXYADOZCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Hydroxy-5-(trifluoromethoxy)benzoic acid; 5-(Trifluoromethoxy)salicylic acid; 5-(Trifluoromethoxy)salicylic acid; 2-Hydroxy-5-(trifluoromethoxy)benzoic acid; 5-(三氟甲氧基)水杨酸

Database IDs

• CAS Number: 129644-57-1
• MDL Number: MFCD01091003
• PubChem SID: 162084730
• PubChem CID: 2775103

CALCULATED PROPERTIES

• Acid pKa: 2.4942534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51594925
• LogD (pH = 7.4): -0.10321106
• Log P: 3.408375
• Molar Refractivity: 38.3654 cm^3
• Polarizability: 15.578216 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C; 131-133°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: 98%