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

• ChemBase ID: 243745
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: n1(ncc(c1)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H11ClN2/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2
• InChIKey: ULBADXYYKLOCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16862377
• PubChem SID: 164299655
• PubChem CID: 21698358

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

Physical Property

• Hydrophobicity(logP): 2.777

Product Information

• Purity: 95%