2-(2H-1,2,3-benzotriazol-2-yl)-6-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-4-(2,4,4-trimethylpentan-2-yl)phenol

• ChemBase ID: 126185
• Molecular Formular: C41H50N6O2
• Molecular Mass: 658.8747
• Monoisotopic Mass: 658.39952487
• SMILES: n1c2ccccc2nn1c1cc(cc(c1O)Cc1cc(cc(n2nc3ccccc3n2)c1O)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C
• Canonical SMILES: Oc1c(cc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C)Cc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
• InChIKey: FQUNFJULCYSSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-6-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-4-(2,4,4-trimethylpentan-2-yl)phenol
• IUPAC Traditional name: bisoctrizole
• Synonyms: 2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol]; Bisoctrizole; 2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol]; Bisoctrizole; 2,2′-亚甲基双(4-叔辛基-6-苯并三唑苯酚)

Database IDs

• CAS Number: 103597-45-1
• EC Number: 403-800-1
• MDL Number: MFCD01103222
• Beilstein Number: 11326835
• PubChem SID: 162220526; 24865496
• PubChem CID: 3571576
• Chemspider ID: 2808671
• Unique Ingredient Identifier: 8NT850T0YS
• Wikipedia Title: Bisoctrizole

CALCULATED PROPERTIES

• Acid pKa: 7.801175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 11.83694
• LogD (pH = 7.4): 11.694333
• Log P: 11.8391
• Molar Refractivity: 220.1718 cm^3
• Polarizability: 79.75329 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195.7 °C; 195-199 °C; 197-199 °C(lit.)

Safety Information

• German water hazard class: 1
• Risk Statements: 53
• Safety Statements: 61
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C41H50N6O2

DETAILS

Sigma Aldrich - 407941

Application
UV absorber
Packaging
25 g in poly bottle