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

• ChemBase ID: 141743
• Molecular Formular: C12H8N4O
• Molecular Mass: 224.21812
• Monoisotopic Mass: 224.0698109
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccccn1
• Canonical SMILES: O=C(n1nnc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C12H8N4O/c17-12(10-6-3-4-8-13-10)16-11-7-2-1-5-9(11)14-15-16/h1-8H
• InChIKey: STCGMSMATDHRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-2-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(pyridine-2-carbonyl)-1,2,3-benzotriazole
• Synonyms: 1-(2-Pyridylcarbonyl)benzotriazole; 1-(2-吡啶基羰基)苯并三唑

Database IDs

• CAS Number: 144223-29-0
• MDL Number: MFCD00962969
• PubChem SID: 162235977; 24882465
• PubChem CID: 3705224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6434423
• LogD (pH = 7.4): 1.6434436
• Log P: 1.6434436
• Molar Refractivity: 61.47 cm^3
• Polarizability: 24.35539 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-124 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H8N4O

DETAILS

Sigma Aldrich - 631914

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of ruthenium(II) benzotriazole triphenylphosphine pyridylcarboxylato chloro complex1
• Preparation of acyl azides via reactions with sodium azide2
• Acylation of Grignard and heteroaryllithium reagents3
• Chemoselective reduction reactions4