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

• ChemBase ID: 146085
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: CC(C)(C)c1cc(c(c(c1)n1nc2ccc(cc2n1)Cl)O)C(C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)nn(n2)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3
• InChIKey: UWSMKYBKUPAEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-(5-chloro-1,2,3-benzotriazol-2-yl)phenol
• Synonyms: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzo[d][1,2,3]triazol-2-yl)phenol; 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol; 2,4-二-叔丁基-6-(5-氯-2H-苯并三唑-2-基)苯酚

Database IDs

• CAS Number: 3864-99-1
• EC Number: 223-383-8
• MDL Number: MFCD00059706
• PubChem SID: 24866488; 162240284
• PubChem CID: 77470

CALCULATED PROPERTIES

• Acid pKa: 10.20078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.491391
• LogD (pH = 7.4): 6.490715
• Log P: 6.4914
• Molar Refractivity: 113.4913 cm^3
• Polarizability: 41.098904 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-153 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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): C20H24ClN3O

DETAILS

Sigma Aldrich - 423327

Application
UV absorber
Packaging
5 g in glass bottle