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

• ChemBase ID: 140804
• Molecular Formular: C13H8N6O
• Molecular Mass: 264.24222
• Monoisotopic Mass: 264.07595891
• SMILES: c1ccc2c(c1)nnn2C(=O)n1c2ccccc2nn1
• Canonical SMILES: O=C(n1nnc2c1cccc2)n1nnc2c1cccc2
• InChI: InChI=1S/C13H8N6O/c20-13(18-11-7-3-1-5-9(11)14-16-18)19-12-8-4-2-6-10(12)15-17-19/h1-8H
• InChIKey: ZXYBIPTYOWWVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazole-1-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(1,2,3-benzotriazole-1-carbonyl)-1,2,3-benzotriazole
• Synonyms: 1,1′-Carbonylbisbenzotriazole preparation; 1,1′-羰基双苯并三唑 制备

Database IDs

• CAS Number: 68985-05-7
• MDL Number: MFCD00130234
• PubChem SID: 162235044; 24884457
• PubChem CID: 4371640

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9389249
• LogD (pH = 7.4): 1.9389254
• Log P: 1.9389254
• Molar Refractivity: 70.8676 cm^3
• Polarizability: 28.71259 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Concentration: 40 wt. % slurry in H2O
• Empirical Formula (Hill Notation): C13H8N6O

DETAILS

Sigma Aldrich - 660086

Application
Reagent for tert-butoxycarbonylation of acidic substrates such phenols, aromatic and aliphatic amine hydrochlorides, and aromatic carboxylic acids in the absence of a base.2
New Benzotriazole Reagents
• Coupling reagent for solid and solution phase combinatorial synthesis of ureas based on amino acids1
Packaging
5 g in glass bottle