1-(2-bromophenyl)-1H-pyrazole

• ChemBase ID: 92882
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1(c2ccccc2Br)cccn1
• Canonical SMILES: Brc1ccccc1n1cccn1
• InChI: InChI=1S/C9H7BrN2/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H
• InChIKey: QNDJHGODPWAKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromophenyl)pyrazole
• Synonyms: 1-(2-bromophenyl)-1H-pyrazole; 1-(2-Bromophenyl)-1H-pyrazole 97%

Database IDs

• CAS Number: 87488-84-4
• MDL Number: MFCD06659065
• PubChem SID: 162079580
• PubChem CID: 2795433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8277612
• LogD (pH = 7.4): 2.8278162
• Log P: 2.827817
• Molar Refractivity: 52.0425 cm^3
• Polarizability: 20.13514 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

Product Information

• Purity: 97%; 98%