3-(bromomethyl)-1-methyl-1H-pyrazole

• ChemBase ID: 811068
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1(nc(cc1)CBr)C
• Canonical SMILES: Cn1ccc(n1)CBr
• InChI: InChI=1S/C5H7BrN2/c1-8-3-2-5(4-6)7-8/h2-3H,4H2,1H3
• InChIKey: MYHUFJLABUEBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(bromomethyl)-1-methylpyrazole
• Synonyms: 3-BROMOMETHYL-1-METHYL-1H-PYRAZOLE

Database IDs

• CAS Number: 102846-13-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2552655
• LogD (pH = 7.4): 1.2553145
• Log P: 1.2553151
• Molar Refractivity: 47.2896 cm^3
• Polarizability: 13.565417 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%