2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

• ChemBase ID: 146464
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: CC(C)(C)CC(C)(C)c1ccc(c(c1)n1nc2ccccc2n1)O
• Canonical SMILES: Oc1ccc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3
• InChIKey: IYAZLDLPUNDVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• IUPAC Traditional name: octrizole
• Synonyms: Octrizole; 2-(2H-Benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol; 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol; 奥克三唑; 2-(2'-羟基-5'-叔辛基苯基)苯并三唑

Database IDs

• CAS Number: 3147-75-9
• EC Number: 221-573-5
• MDL Number: MFCD00013338
• PubChem SID: 162240660; 24859339
• PubChem CID: 62485

CALCULATED PROPERTIES

• Acid pKa: 9.538966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.90246
• LogD (pH = 7.4): 5.899366
• Log P: 5.9025
• Molar Refractivity: 108.2463 cm^3
• Polarizability: 39.366 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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): C20H25N3O

DETAILS

Sigma Aldrich - 322806

Application
UV absorber
Packaging
100 g in glass bottle