4-bromo-1-(2-nitrophenyl)-1H-pyrazole

• ChemBase ID: 75439
• Molecular Formular: C9H6BrN3O2
• Molecular Mass: 268.06684
• Monoisotopic Mass: 266.96433845
• SMILES: n1cc(cn1c1ccccc1[N+](=O)[O-])Br
• Canonical SMILES: Brc1cnn(c1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H6BrN3O2/c10-7-5-11-12(6-7)8-3-1-2-4-9(8)13(14)15/h1-6H
• InChIKey: YXTFCFMLBKEZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-nitrophenyl)pyrazole
• Synonyms: 4-Bromo-1-(2-nitrophenyl)-1H-pyrazole 97%; 4-bromo-1-(2-nitrophenyl)-1H-pyrazole

Database IDs

• CAS Number: 957034-96-7
• MDL Number: MFCD09475850
• PubChem SID: 162040357
• PubChem CID: 25247745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7677917
• LogD (pH = 7.4): 2.767801
• Log P: 2.767801
• Molar Refractivity: 59.3672 cm^3
• Polarizability: 22.188011 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.299

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%