3-(chloromethyl)-1-ethyl-1H-pyrazole

• ChemBase ID: 309932
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1n(ccc1CCl)CC
• Canonical SMILES: ClCc1ccn(n1)CC
• InChI: InChI=1S/C6H9ClN2/c1-2-9-4-3-6(5-7)8-9/h3-4H,2,5H2,1H3
• InChIKey: JFTKEYVZGCCFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-ethyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-ethylpyrazole
• Synonyms: 3-(chloromethyl)-1-ethyl-1H-pyrazole

Database IDs

• CAS Number: 1172973-66-8
• MDL Number: MFCD09834155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4265884
• LogD (pH = 7.4): 1.4266273
• Log P: 1.4266278
• Molar Refractivity: 49.0547 cm^3
• Polarizability: 14.418217 Å^3
• Polar Surface Area: 17.82 Å^2