2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol

• ChemBase ID: 149252
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: CCC(C)(C)c1cc(c(c(c1)n1nc2ccccc2n1)O)C(C)(C)CC
• Canonical SMILES: CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C
• InChI: InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3
• InChIKey: ZMWRRFHBXARRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
• Synonyms: 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-pentylphenol; 2-(2H-Benzotriazol-2-yl)-4,6-di-tert-pentylphenol; 2-(2H-苯并三唑-2-基)-4,6-二叔戊基苯酚

Database IDs

• CAS Number: 25973-55-1
• EC Number: 247-384-8
• MDL Number: MFCD00134707
• PubChem SID: 162243420; 24866449
• PubChem CID: 33263

CALCULATED PROPERTIES

• Acid pKa: 10.175899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.7659907
• LogD (pH = 7.4): 6.765275
• Log P: 6.766
• Molar Refractivity: 117.8885 cm^3
• Polarizability: 42.977173 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C22H29N3O

DETAILS

Sigma Aldrich - 422746

Application
UV absorber
Packaging
50 g in poly bottle