1-butyl-1H-1,2,3-benzotriazole

• ChemBase ID: 294059
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: CCCCn1nnc2ccccc12
• Canonical SMILES: CCCCn1nnc2c1cccc2
• InChI: InChI=1S/C10H13N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h4-7H,2-3,8H2,1H3
• InChIKey: IDXCVQOKCGDSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-butylbenzotriazole
• Synonyms: 1-Butyl-1H-benzo[d][1,2,3]triazole

Database IDs

• CAS Number: 708-43-0
• PubChem SID: 180679590
• PubChem CID: 4401906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7488532
• LogD (pH = 7.4): 2.7488573
• Log P: 2.7488573
• Molar Refractivity: 63.1477 cm^3
• Polarizability: 21.085283 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%