1-(2-bromoethyl)-1H-pyrazole

• ChemBase ID: 14786
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1(CCBr)cccn1
• Canonical SMILES: BrCCn1cccn1
• InChI: InChI=1S/C5H7BrN2/c6-2-5-8-4-1-3-7-8/h1,3-4H,2,5H2
• InChIKey: PFSTUXCXMBDZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromoethyl)pyrazole
• Synonyms: 1-(2-Bromo-ethyl)-1H-pyrazole; 1-(2-bromoethyl)-1H-pyrazole

Database IDs

• CAS Number: 119291-22-4
• MDL Number: MFCD03727235
• PubChem SID: 160978093
• PubChem CID: 642215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2509571
• LogD (pH = 7.4): 1.2510893
• Log P: 1.251091
• Molar Refractivity: 47.2882 cm^3
• Polarizability: 13.565468 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221°C
• Density: 1.55
• Refractive Index: 1.584
• Hydrophobicity(logP): 0.989

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%