4-bromo-1-phenyl-1H-pyrazole

• ChemBase ID: 17613
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1(c2ccccc2)cc(cn1)Br
• Canonical SMILES: Brc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H
• InChIKey: DWPRPWBNLNTEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-phenylpyrazole
• Synonyms: 4-Bromo-1-phenyl-1H-pyrazole 98%; 4-Bromo-1-phenyl-1H-pyrazole; 4-Bromo-1-phenylpyrazole

Database IDs

• CAS Number: 15115-52-3
• MDL Number: MFCD00234505
• PubChem SID: 160980920
• PubChem CID: 786811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8278072
• LogD (pH = 7.4): 2.8278167
• Log P: 2.827817
• Molar Refractivity: 52.0425 cm^3
• Polarizability: 20.135708 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%