6-(trifluoromethyl)-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 97143
• Molecular Formular: C7H4F3N3O
• Molecular Mass: 203.1213696
• Monoisotopic Mass: 203.03064642
• SMILES: n1nn(c2c1ccc(c2)C(F)(F)F)O
• Canonical SMILES: On1nnc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C7H4F3N3O/c8-7(9,10)4-1-2-5-6(3-4)13(14)12-11-5/h1-3,14H
• InChIKey: DGIBHCWBCOAPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-(trifluoromethyl)-1,2,3-benzotriazol-1-ol
• Synonyms: 6-(Trifluoromethyl)-1H-benzotriazol-1-ol; 1-Hydroxy-6-(trifluoromethyl)-1H-benzotriazole; 6-TrifluoroMethylbenzotriazol-1-ol

Database IDs

• CAS Number: 26198-21-0
• PubChem SID: 162083756
• PubChem CID: 688194

CALCULATED PROPERTIES

• Acid pKa: 6.7439504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4828414
• LogD (pH = 7.4): 0.77232784
• Log P: 1.5068256
• Molar Refractivity: 52.1157 cm^3
• Polarizability: 15.666005 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%