1-(3-bromophenyl)-1H-pyrazole

• ChemBase ID: 53887
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1ccnn1c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)n1cccn1
• InChI: InChI=1S/C9H7BrN2/c10-8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H
• InChIKey: KUWAIOZTKMAIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(3-bromophenyl)pyrazole
• Synonyms: 1-(3-Bromo-phenyl)-1H-pyrazole; 1-(3-bromophenyl)-1H-pyrazole; 3-(1H-Pyrazol-1-yl)bromobenzene; 1-(3-Bromophenyl)-1H-pyrazole 97%

Database IDs

• CAS Number: 294877-33-1
• MDL Number: MFCD06797472
• PubChem SID: 162058650
• PubChem CID: 7127804

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: 20.127483 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%