1-[2-(4-bromophenoxy)ethyl]-1H-pyrazole

• ChemBase ID: 78058
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: n1(nccc1)CCOc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)OCCn1cccn1
• InChI: InChI=1S/C11H11BrN2O/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13-14/h1-7H,8-9H2
• InChIKey: BRGYKVOROQGFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenoxy)ethyl]-1H-pyrazole
• IUPAC Traditional name: 1-[2-(4-bromophenoxy)ethyl]pyrazole
• Synonyms: 4-[2-(1H-Pyrazol-1-yl)ethoxy]bromobenzene; 1-[2-(4-Bromophenoxy)ethyl]-1H-pyrazole

Database IDs

• CAS Number: 1150271-30-9
• PubChem SID: 162042892
• PubChem CID: 46739423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8137784
• LogD (pH = 7.4): 2.8139064
• Log P: 2.813908
• Molar Refractivity: 73.1364 cm^3
• Polarizability: 23.800238 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant