1-benzyl-4-(chloromethyl)-1H-pyrazole hydrochloride

• ChemBase ID: 796532
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: Cl.n1(ncc(c1)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1cnn(c1)Cc1ccccc1.Cl
• InChI: InChI=1S/C11H11ClN2.ClH/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10;/h1-5,7,9H,6,8H2;1H
• InChIKey: LKFMOTBEHVZUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(chloromethyl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 1-benzyl-4-(chloromethyl)pyrazole hydrochloride
• Synonyms: 1-Benzyl-4-(chloroMethyl)-1H-pyrazole hydrochloride

Database IDs

• CAS Number: 861135-54-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7127533
• LogD (pH = 7.4): 2.7128203
• Log P: 2.712821
• Molar Refractivity: 69.4409 cm^3
• Polarizability: 22.141657 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%