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

• ChemBase ID: 43240
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1nc(cn1Cc1ccc(Cl)cc1)C=O
• Canonical SMILES: O=Cc1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)5-14-6-10(7-15)12-13-14/h1-4,6-7H,5H2
• InChIKey: MOLDCHBHDUZNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(4-Chlorobenzyl)-1H-1,2,3-triazole-4-carbaldehyde; 1-(4-Chlorobenzyl)-1H-1,2,3-triazole-4-carboxaldehyde

Database IDs

• MDL Number: MFCD09607915
• PubChem SID: 162048003
• PubChem CID: 24213800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.735793
• LogD (pH = 7.4): 2.7357934
• Log P: 2.7357934
• Molar Refractivity: 68.9346 cm^3
• Polarizability: 21.425621 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%