2-hydroxy-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 98529
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: O=C(c1c(ccc(c1)C(F)(F)F)O)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)
• InChIKey: YQDOJQUHDQGQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-Carboxy-4-(trifluoromethyl)phenol; 3-Carboxy-4-hydroxybenzotrifluoride; 5-(Trifluoromethyl)salicylic acid; 2-Hydroxy-5-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 79427-88-6
• MDL Number: MFCD07787570
• PubChem SID: 162084945
• PubChem CID: 11117203

CALCULATED PROPERTIES

• Acid pKa: 2.632202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07235034
• LogD (pH = 7.4): -0.6499735
• Log P: 2.8551118
• Molar Refractivity: 41.2688 cm^3
• Polarizability: 14.765781 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%