1-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 143883
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: c1cc(cc(c1)F)n1cc(cn1)C=O
• Canonical SMILES: O=Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C10H7FN2O/c11-9-2-1-3-10(4-9)13-6-8(7-14)5-12-13/h1-7H
• InChIKey: FKZJADFSOBJBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(3-fluorophenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde; 1-(3-Fluorophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 936940-82-8
• MDL Number: MFCD05864517
• PubChem SID: 162238100
• PubChem CID: 40428278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9142599
• LogD (pH = 7.4): 1.9142685
• Log P: 1.9142686
• Molar Refractivity: 51.2201 cm^3
• Polarizability: 18.974215 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H7FN2O

DETAILS

Sigma Aldrich - CBR00528

Other Notes
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