1-(2-bromoethyl)-4-chloro-1H-pyrazole

• ChemBase ID: 307051
• Molecular Formular: C5H6BrClN2
• Molecular Mass: 209.47154
• Monoisotopic Mass: 207.94028788
• SMILES: n1n(cc(c1)Cl)CCBr
• Canonical SMILES: Clc1cn(nc1)CCBr
• InChI: InChI=1S/C5H6BrClN2/c6-1-2-9-4-5(7)3-8-9/h3-4H,1-2H2
• InChIKey: JWVGNGVIZSRTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-chloro-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromoethyl)-4-chloropyrazole
• Synonyms: 1-(2-bromoethyl)-4-chloro-1H-pyrazole

Database IDs

• CAS Number: 1011801-59-4
• MDL Number: MFCD03727250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.855121
• LogD (pH = 7.4): 1.8551354
• Log P: 1.8551357
• Molar Refractivity: 52.093 cm^3
• Polarizability: 15.589774 Å^3
• Polar Surface Area: 17.82 Å^2