1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 41279
• Molecular Formular: C9H6ClN3O
• Molecular Mass: 207.61644
• Monoisotopic Mass: 207.01993951
• SMILES: n1n(cc(n1)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1nnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H6ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H
• InChIKey: QMQRIACXYRMOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorophenyl)-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(4-Chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde

Database IDs

• CAS Number: 113934-27-3
• MDL Number: MFCD01109282
• PubChem SID: 162046042
• PubChem CID: 2748769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6692784
• LogD (pH = 7.4): 2.6692786
• Log P: 2.6692786
• Molar Refractivity: 53.7803 cm^3
• Polarizability: 20.311352 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%