2-(2H-1,2,3-benzotriazol-2-yl)-4,6-di-tert-butylphenol

• ChemBase ID: 288460
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1n1nc2ccccc2n1
• Canonical SMILES: Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)n1nc2c(n1)cccc2
• InChI: InChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,24H,1-6H3
• InChIKey: LHPPDQUVECZQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-4,6-di-tert-butylphenol
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-4,6-di-tert-butylphenol
• Synonyms: 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol

Database IDs

• CAS Number: 3846-71-7
• MDL Number: MFCD01075688
• PubChem SID: 180673991
• PubChem CID: 77455

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.972715
• Log P: 5.9734
• Molar Refractivity: 108.6865 cm^3
• Polarizability: 39.28382 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 10.200586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.973391

PROPERTIES

Product Information

• Purity: 95+%