1-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole

• ChemBase ID: 290022
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: C=CCn1nnc2ccccc12
• Canonical SMILES: C=CCn1nnc2c1cccc2
• InChI: InChI=1S/C9H9N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h2-6H,1,7H2
• InChIKey: SZWKYXJUXZLUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(prop-2-en-1-yl)-1,2,3-benzotriazole
• Synonyms: 1-Allyl-1H-benzo[d][1,2,3]triazole

Database IDs

• CAS Number: 52298-91-6
• PubChem SID: 180675553
• PubChem CID: 3627630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.156204
• LogD (pH = 7.4): 2.156208
• Log P: 2.156208
• Molar Refractivity: 58.4368 cm^3
• Polarizability: 19.089355 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%