3-(2,6-difluorophenyl)-1H-pyrazole

• ChemBase ID: 100962
• Molecular Formular: C9H6F2N2
• Molecular Mass: 180.1541464
• Monoisotopic Mass: 180.04990464
• SMILES: n1c(c2c(cccc2F)F)cc[nH]1
• Canonical SMILES: Fc1cccc(c1c1cc[nH]n1)F
• InChI: InChI=1S/C9H6F2N2/c10-6-2-1-3-7(11)9(6)8-4-5-12-13-8/h1-5H,(H,12,13)
• InChIKey: MUPUQMOVAHTSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2,6-difluorophenyl)-1H-pyrazole
• Synonyms: 3-(2,6-Difluorophenyl)pyrazole

Database IDs

• MDL Number: MFCD03094571
• PubChem SID: 162087942
• PubChem CID: 2774218

CALCULATED PROPERTIES

• Acid pKa: 14.149984
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5958855
• LogD (pH = 7.4): 2.5959089
• Log P: 2.5959094
• Molar Refractivity: 44.9424 cm^3
• Polarizability: 17.42777 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant