3,5-diphenyl-1H-pyrazole

• ChemBase ID: 141873
• Molecular Formular: C15H12N2
• Molecular Mass: 220.26918
• Monoisotopic Mass: 220.10004839
• SMILES: c1ccc(cc1)c1cc(n[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
• InChIKey: JXHKUYQCEJILEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diphenyl-1H-pyrazole
• IUPAC Traditional name: 3,5-diphenyl-1H-pyrazole
• Synonyms: 3,5-Diphenylpyrazole; 3,5-Diphenyl-1H-pyrazole; 3,5-二苯基吡唑; 3,5-二苯基-1H-吡唑

Database IDs

• CAS Number: 1145-01-3
• EC Number: 214-543-8
• MDL Number: MFCD00039675
• Beilstein Number: 158264
• PubChem SID: 24881698; 162236106
• PubChem CID: 70840

CALCULATED PROPERTIES

• Acid pKa: 13.5999775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8775814
• LogD (pH = 7.4): 3.87773
• Log P: 3.877732
• Molar Refractivity: 69.5233 cm^3
• Polarizability: 29.283337 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-203 °C(lit.); 199-204°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C15H12N2

DETAILS

Sigma Aldrich - 597481

Packaging
5 g in glass bottle