2-(1-phenyl-1H-pyrazole-4-carbonyl)phenol

• ChemBase ID: 149907
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1ccc(cc1)n1cc(cn1)C(=O)c1ccccc1O
• Canonical SMILES: Oc1ccccc1C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-15-9-5-4-8-14(15)16(20)12-10-17-18(11-12)13-6-2-1-3-7-13/h1-11,19H
• InChIKey: WTRJNEICFURGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-pyrazole-4-carbonyl)phenol
• IUPAC Traditional name: 2-(1-phenylpyrazole-4-carbonyl)phenol
• Synonyms: 2-Hydroxyphenyl 1-phenyl-1H-pyrazol-4-yl ketone; 2-羟苯基 1-苯基-1H-吡唑-4-基甲酮

Database IDs

• CAS Number: 61466-44-2
• MDL Number: MFCD00209592
• PubChem SID: 24866177; 162244069
• PubChem CID: 688697

CALCULATED PROPERTIES

• Acid pKa: 8.112442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.863794
• LogD (pH = 7.4): 3.7884977
• Log P: 3.864852
• Molar Refractivity: 76.9761 cm^3
• Polarizability: 29.673384 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H12N2O2

DETAILS

Sigma Aldrich - 417769

Packaging
1, 5 g in glass bottle