4-bromo-2-(1-phenyl-1H-pyrazol-5-yl)phenyl acetate

• ChemBase ID: 144628
• Molecular Formular: C17H13BrN2O2
• Molecular Mass: 357.20132
• Monoisotopic Mass: 356.01603967
• SMILES: CC(=O)Oc1ccc(cc1c1ccnn1c1ccccc1)Br
• Canonical SMILES: CC(=O)Oc1ccc(cc1c1ccnn1c1ccccc1)Br
• InChI: InChI=1S/C17H13BrN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3
• InChIKey: MAZRWWSCOAKFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(1-phenyl-1H-pyrazol-5-yl)phenyl acetate
• IUPAC Traditional name: 4-bromo-2-(2-phenylpyrazol-3-yl)phenyl acetate
• Synonyms: 5-(5-Bromo-2-hydroxyphenyl)-1-phenylpyrazole acetate; 5-(5-溴-2-羟基苯基)-1-苯基吡唑乙酸酯

Database IDs

• CAS Number: 480438-37-7
• MDL Number: MFCD03427241
• PubChem SID: 24879900; 162238840
• PubChem CID: 71311107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.002273
• LogD (pH = 7.4): 4.002304
• Log P: 4.0023046
• Molar Refractivity: 88.1886 cm^3
• Polarizability: 35.441372 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190 °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: 97%
• Empirical Formula (Hill Notation): C15H11BrN2O · CH3CO2H

DETAILS

Sigma Aldrich - 560901

Packaging
1, 5 g in glass bottle