5-fluoro-2-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 50212
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: n1(c2c(cc(cc2)F)C=O)nccc1
• Canonical SMILES: O=Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C10H7FN2O/c11-9-2-3-10(8(6-9)7-14)13-5-1-4-12-13/h1-7H
• InChIKey: CCXPRNAFNCMOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 5-fluoro-2-(pyrazol-1-yl)benzaldehyde
• Synonyms: 5-Fluoro-2-(1H-pyrazol-1-yl)benzaldehyde; 5-Fluoro-2-(1H-pyrazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 1015845-84-7
• MDL Number: MFCD08059861
• PubChem SID: 162054975
• PubChem CID: 28063744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9142123
• LogD (pH = 7.4): 1.9142679
• Log P: 1.9142686
• Molar Refractivity: 51.2201 cm^3
• Polarizability: 18.971577 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H7FN2O

DETAILS

Sigma Aldrich - CBR00475

Other Notes
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Legal Information
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