2-phenyl-2H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 241748
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1(nc(cn1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C9H7N3O/c13-7-8-6-10-12(11-8)9-4-2-1-3-5-9/h1-7H
• InChIKey: VZJJIEBMUWCKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 2-phenyl-1,2,3-triazole-4-carbaldehyde
• Synonyms: 2-phenyl-2H-1,2,3-triazole-4-carbaldehyde

Database IDs

• CAS Number: 3213-80-7
• MDL Number: MFCD01104763
• PubChem SID: 164297658
• PubChem CID: 244830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6363
• LogD (pH = 7.4): 1.6363
• Log P: 1.6363
• Molar Refractivity: 59.8664 cm^3
• Polarizability: 18.415962 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%