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

• ChemBase ID: 259377
• Molecular Formular: C9H6ClN3O
• Molecular Mass: 207.61644
• Monoisotopic Mass: 207.01993951
• SMILES: n1(nc(cn1)C=O)c1cc(Cl)ccc1
• Canonical SMILES: O=Cc1cnn(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H6ClN3O/c10-7-2-1-3-9(4-7)13-11-5-8(6-14)12-13/h1-6H
• InChIKey: IWSSXGKTDMPCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11169402
• PubChem SID: 164315287
• PubChem CID: 12461588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1543
• LogD (pH = 7.4): 2.1543
• Log P: 2.1543
• Molar Refractivity: 64.6712 cm^3
• Polarizability: 20.310596 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%