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

• ChemBase ID: 141745
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccc[nH]1
• Canonical SMILES: O=C(n1nnc2c1cccc2)c1ccc[nH]1
• InChI: InChI=1S/C11H8N4O/c16-11(9-5-3-7-12-9)15-10-6-2-1-4-8(10)13-14-15/h1-7,12H
• InChIKey: JDNIHKCPHBBAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrole-2-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(1H-pyrrole-2-carbonyl)-1,2,3-benzotriazole
• Synonyms: 1-(1H-Pyrrol-2-ylcarbonyl)-1H-benzotriazole; 1-(2-Pyrrolecarbonyl)benzotriazole; 1-(1H-吡咯-2-基羰基)-1H-苯并三唑; 1-(2-吡啶羰基)苯并三唑

Database IDs

• CAS Number: 144223-32-5
• MDL Number: MFCD00962972
• PubChem SID: 24882463; 162235979
• PubChem CID: 3850180

CALCULATED PROPERTIES

• Acid pKa: 12.795522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4751507
• LogD (pH = 7.4): 1.4751493
• Log P: 1.475151
• Molar Refractivity: 58.6352 cm^3
• Polarizability: 22.959908 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °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): C11H8N4O

DETAILS

Sigma Aldrich - 631892

Packaging
1 g in glass bottle