4-(chloromethyl)-1H-pyrazole

• ChemBase ID: 804268
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: [nH]1ncc(c1)CCl
• Canonical SMILES: ClCc1c[nH]nc1
• InChI: InChI=1S/C4H5ClN2/c5-1-4-2-6-7-3-4/h2-3H,1H2,(H,6,7)
• InChIKey: CSRWSPHRKUSDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 187097-22-9

CALCULATED PROPERTIES

• Acid pKa: 14.012765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.86456066
• LogD (pH = 7.4): 0.8646704
• Log P: 0.8646719
• Molar Refractivity: 29.6123 cm^3
• Polarizability: 10.839382 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%