3-phenyl-1H-pyrazole

• ChemBase ID: 34386
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: [nH]1ccc(n1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)
• InChIKey: OEDUIFSDODUDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-pyrazole; 5-phenyl-1H-pyrazole
• IUPAC Traditional name: pyrazole, 3-phenyl-; 3-phenyl-2H-pyrazole
• Synonyms: 3-Phenyl-1H-pyrazole; 3-Phenyl-1H-pyrazole; 5-phenyl-1H-pyrazole; 3-Phenylpyrazole; 3-苯基-1H-吡唑

Database IDs

• CAS Number: 2458-26-6
• MDL Number: MFCD00159654
• PubChem SID: 24884849; 160997693
• PubChem CID: 17155

CALCULATED PROPERTIES

• Acid pKa: 14.825951
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3103282
• LogD (pH = 7.4): 2.3105032
• Log P: 2.3105054
• Molar Refractivity: 44.5096 cm^3
• Polarizability: 18.16824 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C; 75-82°C; 78-82 °C
• Hydrophobicity(logP): 2.339

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UQ7950000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

Sigma Aldrich - 676349

Packaging
5 g in glass bottle