1-[(trimethylsilyl)methyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 139299
• Molecular Formular: C10H15N3Si
• Molecular Mass: 205.3317
• Monoisotopic Mass: 205.10352403
• SMILES: C[Si](C)(C)Cn1c2ccccc2nn1
• Canonical SMILES: C[Si](Cn1nnc2c1cccc2)(C)C
• InChI: InChI=1S/C10H15N3Si/c1-14(2,3)8-13-10-7-5-4-6-9(10)11-12-13/h4-7H,8H2,1-3H3
• InChIKey: VRGRHLJMRVGQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(trimethylsilyl)methyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-[(trimethylsilyl)methyl]-1,2,3-benzotriazole
• Synonyms: 1-[(Trimethylsilyl)methyl]benzotriazole; 1-[(三甲基硅基)甲基]苯并三唑

Database IDs

• CAS Number: 122296-00-8
• MDL Number: MFCD00956443
• PubChem SID: 162233547; 24881071
• PubChem CID: 3317323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3553958
• LogD (pH = 7.4): 3.3553998
• Log P: 3.3554
• Molar Refractivity: 64.6454 cm^3
• Polarizability: 24.083553 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H15N3Si

DETAILS

Sigma Aldrich - 589284

Packaging
5 g in glass bottle
Application
New Benzotriazole ReagentsReactant for:
• Alkylation reactions1
• Preparation of inhibitor of p53-MDM2 complex formation2
• Used as a one-carbon synthon for one-carbon homologation of carboxylic acids3