1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 95956
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: n1(c2ccc(cc2)F)ncc(c1C)C=O
• Canonical SMILES: O=Cc1cnn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-7H,1H3
• InChIKey: XFVNWAPZODECJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-methylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde; 1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxaldehyde; 1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 423768-41-6
• MDL Number: MFCD03407349
• PubChem SID: 162082605
• PubChem CID: 2780707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1137993
• LogD (pH = 7.4): 2.1138296
• Log P: 2.1138299
• Molar Refractivity: 56.3698 cm^3
• Polarizability: 20.730297 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-117 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9FN2O

DETAILS

Sigma Aldrich - 732524

Packaging
250 mg in glass bottle