4-(3-bromophenyl)-1H-pyrazole

• ChemBase ID: 15034
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1(cn[nH]c1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C9H7BrN2/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
• InChIKey: NWJALWCDYPLISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(3-bromophenyl)-1H-pyrazole
• Synonyms: 4-(3-Bromophenyl)pyrazole; 3-(1H-Pyrazol-4-yl)bromobenzene; 4-(3-Bromophenyl)-1H-pyrazole

Database IDs

• CAS Number: 4270-27-3; 916792-28-4
• MDL Number: MFCD06245520
• PubChem SID: 160978341
• PubChem CID: 2761001

CALCULATED PROPERTIES

• Acid pKa: 14.563338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.693325
• LogD (pH = 7.4): 2.6934068
• Log P: 2.6934078
• Molar Refractivity: 52.5044 cm^3
• Polarizability: 20.770277 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

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

Product Information

• Purity: 98%