4-bromo-1-(2-fluorophenyl)-1H-pyrazole

• ChemBase ID: 96841
• Molecular Formular: C9H6BrFN2
• Molecular Mass: 241.0597432
• Monoisotopic Mass: 239.96983842
• SMILES: n1(c2c(cccc2)F)ncc(c1)Br
• Canonical SMILES: Brc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C9H6BrFN2/c10-7-5-12-13(6-7)9-4-2-1-3-8(9)11/h1-6H
• InChIKey: OHWIDXFFPCMKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-fluorophenyl)pyrazole
• Synonyms: 4-Bromo-1-(2-fluorophenyl)-1H-pyrazole

Database IDs

• CAS Number: 957062-81-6
• MDL Number: MFCD09878403
• PubChem SID: 162083486
• PubChem CID: 26985670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9705098
• LogD (pH = 7.4): 2.9705188
• Log P: 2.9705188
• Molar Refractivity: 52.2589 cm^3
• Polarizability: 19.937435 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%