3-fluoro-4-(1H-imidazol-1-yl)benzaldehyde

• ChemBase ID: 253649
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: n1(c2c(cc(C=O)cc2)F)cncc1
• Canonical SMILES: O=Cc1ccc(c(c1)F)n1cncc1
• InChI: InChI=1S/C10H7FN2O/c11-9-5-8(6-14)1-2-10(9)13-4-3-12-7-13/h1-7H
• InChIKey: WRWZTKFRWOEVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09376376
• PubChem SID: 164309559
• PubChem CID: 16227953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44280687
• LogD (pH = 7.4): 1.039716
• Log P: 1.0759
• Molar Refractivity: 60.8068 cm^3
• Polarizability: 18.982874 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%