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

• ChemBase ID: 146256
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: C#CCn1c2ccccc2nn1
• Canonical SMILES: C#CCn1nnc2c1cccc2
• InChI: InChI=1S/C9H7N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h1,3-6H,7H2
• InChIKey: HGIJKQXOOIWWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)-1,2,3-benzotriazole
• Synonyms: 1-(2-Propynyl)-1H-benzotriazole; 1-Propargyl-1H-benzotriazole; 1-(2-丙炔基)-1H-苯并三唑; 1-炔丙基-1H-苯并三唑

Database IDs

• CAS Number: 142321-23-1
• MDL Number: MFCD00274645
• PubChem SID: 24868308; 162240455
• PubChem CID: 727001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6530375
• LogD (pH = 7.4): 1.6530412
• Log P: 1.6530412
• Molar Refractivity: 56.8543 cm^3
• Polarizability: 18.215181 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H7N3

DETAILS

Sigma Aldrich - 446947

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of clarithromycin analogs via click chemistry as antibacterial agents1
• Sonogashira coupling2
• Bronsted superacid-catalyzed reactions3
• Hydroboration and hydrostannylation reactions4