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

• ChemBase ID: 149576
• Molecular Formular: C16H11BrN2O2
• Molecular Mass: 343.17474
• Monoisotopic Mass: 342.0003896
• SMILES: c1ccc(cc1)n1cc(cn1)C(=O)c1cc(ccc1O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1cnn(c1)c1ccccc1)O
• InChI: InChI=1S/C16H11BrN2O2/c17-12-6-7-15(20)14(8-12)16(21)11-9-18-19(10-11)13-4-2-1-3-5-13/h1-10,20H
• InChIKey: MPZOVJOEZZCBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenol
• IUPAC Traditional name: 4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenol
• Synonyms: (5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone; (5-溴-2-羟基苯基)-(1-苯基-1H-吡唑-4-基)酮

Database IDs

• CAS Number: 68287-72-9
• MDL Number: MFCD02093263
• PubChem SID: 24866178; 162243739
• PubChem CID: 688693

CALCULATED PROPERTIES

• Acid pKa: 7.6751666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.630728
• LogD (pH = 7.4): 4.4504256
• Log P: 4.6336045
• Molar Refractivity: 84.5989 cm^3
• Polarizability: 32.381077 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-148 °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): C16H11BrN2O2

DETAILS

Sigma Aldrich - 417777

Packaging
5 g in glass bottle