1-(1-ethoxyprop-2-yn-1-yl)-1H-1,2,3-benzotriazole

• ChemBase ID: 142326
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: CCOC(C#C)n1c2ccccc2nn1
• Canonical SMILES: CCOC(n1nnc2c1cccc2)C#C
• InChI: InChI=1S/C11H11N3O/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14/h1,5-8,11H,4H2,2H3
• InChIKey: AWZFBWSBIRBMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethoxyprop-2-yn-1-yl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(1-ethoxyprop-2-yn-1-yl)-1,2,3-benzotriazole
• Synonyms: 1-(1-Ethoxy-2-propynyl)-1H-benzotriazole; 1-(1-乙氧基-2-丙炔基)-1H-苯并三唑

Database IDs

• CAS Number: 171815-58-0
• MDL Number: MFCD00965948
• PubChem SID: 162236556
• PubChem CID: 3729025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.288749
• LogD (pH = 7.4): 2.2887518
• Log P: 2.2887518
• Molar Refractivity: 67.384 cm^3
• Polarizability: 22.572744 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11N3O

DETAILS

Sigma Aldrich - 642584

Packaging
250 mg in glass bottle