4-(4-chlorophenyl)-1H-pyrazole

• ChemBase ID: 61434
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1(c2ccc(cc2)Cl)c[nH]nc1
• Canonical SMILES: Clc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C9H7ClN2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
• InChIKey: ULGLRLRMAVGXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(4-chlorophenyl)-1H-pyrazole
• Synonyms: 4-(4-Chlorophenyl)-1H-pyrazole

Database IDs

• CAS Number: 111016-47-8
• MDL Number: MFCD03647018
• PubChem SID: 162027175
• PubChem CID: 4425519

CALCULATED PROPERTIES

• Acid pKa: 14.606921
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5286167
• LogD (pH = 7.4): 2.5286987
• Log P: 2.5286999
• Molar Refractivity: 49.6864 cm^3
• Polarizability: 19.953512 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%