3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzaldehyde

• ChemBase ID: 253648
• Molecular Formular: C9H6FN3O
• Molecular Mass: 191.1618432
• Monoisotopic Mass: 191.04949005
• SMILES: n1(c2c(cc(C=O)cc2)F)ncnc1
• Canonical SMILES: O=Cc1ccc(c(c1)F)n1cncn1
• InChI: InChI=1S/C9H6FN3O/c10-8-3-7(4-14)1-2-9(8)13-6-11-5-12-13/h1-6H
• InChIKey: LXXIDNRZWSEWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(1,2,4-triazol-1-yl)benzaldehyde
• Synonyms: 3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD09376377
• PubChem SID: 164309558
• PubChem CID: 16227952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2276565
• LogD (pH = 7.4): 1.2277478
• Log P: 1.227749
• Molar Refractivity: 50.3942 cm^3
• Polarizability: 18.129063 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%