1-(trimethylsilyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 151215
• Molecular Formular: C9H13N3Si
• Molecular Mass: 191.30512
• Monoisotopic Mass: 191.08787396
• SMILES: C[Si](C)(C)n1c2ccccc2nn1
• Canonical SMILES: C[Si](n1nnc2c1cccc2)(C)C
• InChI: InChI=1S/C9H13N3Si/c1-13(2,3)12-9-7-5-4-6-8(9)10-11-12/h4-7H,1-3H3
• InChIKey: VHOLOZYRMQVHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 43183-36-4
• MDL Number: MFCD00216577
• PubChem SID: 162245372; 24866609
• PubChem CID: 3558326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4071934
• LogD (pH = 7.4): 2.4071999
• Log P: 2.4072
• Molar Refractivity: 60.9177 cm^3
• Polarizability: 22.238419 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126 °C/3 mmHg(lit.)
• Flash Point: 26.6 °F; -3 °C
• Density: 1.054 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H13N3Si

DETAILS

Sigma Aldrich - 425095

Packaging
1, 5 g in glass bottle