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

• ChemBase ID: 310541
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1n(cc(c1)CCl)C
• Canonical SMILES: ClCc1cnn(c1)C
• InChI: InChI=1S/C5H7ClN2/c1-8-4-5(2-6)3-7-8/h3-4H,2H2,1H3
• InChIKey: GPYMVNVREOOVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 735241-98-2
• MDL Number: MFCD09859328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9882675
• LogD (pH = 7.4): 0.98834693
• Log P: 0.98834795
• Molar Refractivity: 44.8283 cm^3
• Polarizability: 12.58806 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%