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

• ChemBase ID: 41605
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1n(cc(n1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C9H7N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-7H
• InChIKey: AQBWYVZHTYJMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34296-51-0
• MDL Number: MFCD00100219
• PubChem SID: 162046368
• PubChem CID: 1478602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0652337
• LogD (pH = 7.4): 2.065234
• Log P: 2.065234
• Molar Refractivity: 48.9755 cm^3
• Polarizability: 18.428585 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C; 99 - 101 °C; 99-101°C
• Hydrophobicity(logP): 1.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%