2-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4-methylphenol

• ChemBase ID: 150708
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: Cc1cc(c(c(c1)n1nc2ccc(cc2n1)Cl)O)C(C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)nn(n2)c1cc(C)cc(c1O)C(C)(C)C
• InChI: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3
• InChIKey: OCWYEMOEOGEQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4-methylphenol
• IUPAC Traditional name: tinuvin
• Synonyms: 2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-4-methylphenol; 2-(tert-Butyl)-6-(5-chloro-2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenol; 2-(2'-羟基-3'-叔丁基-5'-甲基苯基)-5-氯苯并三唑

Database IDs

• CAS Number: 3896-11-5
• EC Number: 223-445-4
• MDL Number: MFCD00059707
• PubChem SID: 162244869; 24866434
• PubChem CID: 62531

CALCULATED PROPERTIES

• Acid pKa: 10.311921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3313932
• LogD (pH = 7.4): 5.3308697
• Log P: 5.3314
• Molar Refractivity: 99.8666 cm^3
• Polarizability: 35.566586 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 144-147 °C(lit.)

Safety Information

• German water hazard class: 1
• Risk Statements: 53
• Safety Statements: 61
• GHS Hazard statements: H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C17H18ClN3O

DETAILS

Sigma Aldrich - 422479

Application
UV absorber
Packaging
50 g in poly bottle