4-fluoro-1H-pyrazole

• ChemBase ID: 71444
• Molecular Formular: C3H3FN2
• Molecular Mass: 86.0677232
• Monoisotopic Mass: 86.02802633
• SMILES: c1(cn[nH]c1)F
• Canonical SMILES: Fc1c[nH]nc1
• InChI: InChI=1S/C3H3FN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
• InChIKey: RYXJXPHWRBWEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-pyrazole
• IUPAC Traditional name: 4-fluoro-1H-pyrazole
• Synonyms: 4-Fluoro-1H-pyrazole

Database IDs

• CAS Number: 35277-02-2
• MDL Number: MFCD10699125
• PubChem SID: 162037034
• PubChem CID: 141992

CALCULATED PROPERTIES

• Molar Refractivity: 19.9618 cm^3
• Polarizability: 6.9303303 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.965381
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.42012817
• LogD (pH = 7.4): 0.42013052
• Log P: 0.42013174

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 90%; 95+%; 98%