1-(4-bromophenyl)-1H-pyrazole

• ChemBase ID: 53888
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1cn(nc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C9H7BrN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H
• InChIKey: SQCVGDMTHFQUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-bromophenyl)pyrazole
• Synonyms: 1-(4-Bromo-phenyl)-1H-pyrazole; 1-(4-bromophenyl)-1H-pyrazole; 4-(1H-Pyrazol-1-yl)bromobenzene; 1-(4-Bromophenyl)-1H-pyrazole 98%

Database IDs

• CAS Number: 13788-92-6
• MDL Number: MFCD08059318
• PubChem SID: 162058651
• PubChem CID: 10443564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8277597
• LogD (pH = 7.4): 2.8278162
• Log P: 2.827817
• Molar Refractivity: 52.0425 cm^3
• Polarizability: 20.12657 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.145

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%