4-phenyl-1H-pyrazole

• ChemBase ID: 232663
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1(c[nH]nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-7H,(H,10,11)
• InChIKey: GPGKNEKFDGOXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-phenyl-1H-pyrazole
• Synonyms: 4-phenyl-1H-pyrazole

Database IDs

• CAS Number: 10199-68-5
• MDL Number: MFCD00462204
• PubChem SID: 164288573
• PubChem CID: 139106

CALCULATED PROPERTIES

• Acid pKa: 14.611685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.924572
• LogD (pH = 7.4): 1.9246541
• Log P: 1.9246552
• Molar Refractivity: 44.8816 cm^3
• Polarizability: 18.169352 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%; 98%