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

• ChemBase ID: 253606
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: n1(c2c(cc(C=O)cc2)F)nccc1
• Canonical SMILES: O=Cc1ccc(c(c1)F)n1cccn1
• InChI: InChI=1S/C10H7FN2O/c11-9-6-8(7-14)2-3-10(9)13-5-1-4-12-13/h1-7H
• InChIKey: JAKXSDVUPAZQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 433920-88-8
• MDL Number: MFCD08669921
• PubChem SID: 164309516
• PubChem CID: 16227922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.914215
• LogD (pH = 7.4): 1.9142679
• Log P: 1.9142686
• Molar Refractivity: 51.2201 cm^3
• Polarizability: 18.974443 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%