1-[bis(1H-1,2,3-benzotriazol-1-yl)methyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 142327
• Molecular Formular: C19H13N9
• Molecular Mass: 367.36682
• Monoisotopic Mass: 367.12939146
• SMILES: c1ccc2c(c1)nnn2C(n1c2ccccc2nn1)n1c2ccccc2nn1
• Canonical SMILES: c1ccc2c(c1)n(nn2)C(n1nnc2c1cccc2)n1nnc2c1cccc2
• InChI: InChI=1S/C19H13N9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12,19H
• InChIKey: VENLCXAGJRTBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(1H-1,2,3-benzotriazol-1-yl)methyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-[bis(1,2,3-benzotriazol-1-yl)methyl]-1,2,3-benzotriazole
• Synonyms: Tris-(1-benzotriazolyl)methane; 三-(1-苯并三唑基)甲烷

Database IDs

• CAS Number: 88088-95-3
• MDL Number: MFCD00514776
• PubChem SID: 24883204; 162236557
• PubChem CID: 3733734

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.64466
• LogD (pH = 7.4): 4.644668
• Log P: 4.644668
• Molar Refractivity: 134.1232 cm^3
• Polarizability: 41.6314 Å^3
• Polar Surface Area: 92.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-195 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: 97%
• Empirical Formula (Hill Notation): C19H13N9

DETAILS

Sigma Aldrich - 642568

Packaging
250 mg in glass bottle
Application
New Benzotriazole ReagentsReactant for:
• Photodecomposition reactions1
• Tele nucleophilic aromatic substitutions2
• Para-formylation of nitroarenes via nucleophilic substitution3