1-(pyridine-4-carbonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 141744
• Molecular Formular: C12H8N4O
• Molecular Mass: 224.21812
• Monoisotopic Mass: 224.0698109
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccncc1
• Canonical SMILES: O=C(n1nnc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C12H8N4O/c17-12(9-5-7-13-8-6-9)16-11-4-2-1-3-10(11)14-15-16/h1-8H
• InChIKey: FVEXIHSMWMFMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)-1,2,3-benzotriazole
• Synonyms: 1-(4-Pyridylcarbonyl)benzotriazole; 1-(4-吡啶基羰基)苯并三唑

Database IDs

• CAS Number: 144223-31-4
• MDL Number: MFCD00962971
• PubChem SID: 24882464; 162235978
• PubChem CID: 3589600

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2575058
• LogD (pH = 7.4): 1.2575922
• Log P: 1.2575933
• Molar Refractivity: 61.842 cm^3
• Polarizability: 24.349642 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153 °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

• Empirical Formula (Hill Notation): C12H8N4O

DETAILS

Sigma Aldrich - 631906

Packaging
1 g in glass bottle