3-(chloromethyl)-1H-pyrazole

• ChemBase ID: 806593
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: [nH]1nc(cc1)CCl
• Canonical SMILES: ClCc1cc[nH]n1
• InChI: InChI=1S/C4H5ClN2/c5-3-4-1-2-6-7-4/h1-2H,3H2,(H,6,7)
• InChIKey: PZIHQZWEGCWSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1H-pyrazole
• Synonyms: 3-(CHLOROMETHYL)-1H-PYRAZOLE

Database IDs

• CAS Number: 23784-89-6

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.9460855
• LogD (pH = 7.4): 0.946143
• Log P: 0.9461438
• Molar Refractivity: 29.0901 cm^3
• Polarizability: 10.840681 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.190024
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 98%