2-tert-butyl-4-[3-(ethenyldimethylsilyl)propoxy]-6-(5-methoxy-2H-1,2,3-benzotriazol-2-yl)phenol

• ChemBase ID: 23884
• Molecular Formular: C24H33N3O3Si
• Molecular Mass: 439.62262
• Monoisotopic Mass: 439.22911846
• SMILES: c1c(ccc2c1nn(n2)c1cc(cc(c1O)C(C)(C)C)OCCC[Si](C=C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)nn(n2)c1cc(OCCC[Si](C=C)(C)C)cc(c1O)C(C)(C)C
• InChI: InChI=1S/C24H33N3O3Si/c1-8-31(6,7)13-9-12-30-18-14-19(24(2,3)4)23(28)22(16-18)27-25-20-11-10-17(29-5)15-21(20)26-27/h8,10-11,14-16,28H,1,9,12-13H2,2-7H3
• InChIKey: NAMSZFOHELZSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-[3-(ethenyldimethylsilyl)propoxy]-6-(5-methoxy-2H-1,2,3-benzotriazol-2-yl)phenol
• IUPAC Traditional name: 2-tert-butyl-4-[3-(ethenyldimethylsilyl)propoxy]-6-(5-methoxy-1,2,3-benzotriazol-2-yl)phenol
• Synonyms: 2-tert-Butyl-4-[3-(dimethylvinylsilanyl)propoxy]-6-(5-methoxybenzotriazol-2-yl)-phenol; 2-tert-Butyl-4-[3-(dimethylvinylsilanyl)propoxy]-6-(5-methoxybenzotriazol-2-yl)-phenol

Database IDs

• CAS Number: 122430-79-9
• MDL Number: MFCD09763676
• PubChem SID: 160987191
• PubChem CID: 21276316

CALCULATED PROPERTIES

• Acid pKa: 9.89989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.1676826
• LogD (pH = 7.4): 6.1663322
• Log P: 6.1677
• Molar Refractivity: 132.0222 cm^3
• Polarizability: 50.7181 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H33N3O3Si

DETAILS

Sigma Aldrich - ADE000088

Other Notes
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