3-(2-fluorophenyl)-1H-pyrazole

• ChemBase ID: 100955
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: n1c(c2c(cccc2)F)cc[nH]1
• Canonical SMILES: Fc1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C9H7FN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)
• InChIKey: PZNGOFHHOGORBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-fluorophenyl)-1H-pyrazole
• Synonyms: 3-(2-Fluorophenyl)-1H-pyrazole; 3-(o-Fluorophenyl)-1H-pyrazole; 3-(2-Fluorophenyl)-1H-pyrazole

Database IDs

• CAS Number: 149739-32-2
• MDL Number: MFCD00973917
• PubChem SID: 162088876
• PubChem CID: 2774734

CALCULATED PROPERTIES

• Acid pKa: 14.503675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.453144
• LogD (pH = 7.4): 2.4532065
• Log P: 2.4532075
• Molar Refractivity: 44.726 cm^3
• Polarizability: 17.738255 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H315-H335-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%