5-(chloromethyl)-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 63829
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1(nc(cc1CCl)C)C
• Canonical SMILES: Cn1nc(cc1CCl)C
• InChI: InChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3
• InChIKey: SGEZKPNUNBVVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-(chloromethyl)-1,3-dimethylpyrazole
• Synonyms: 5-(Chloromethyl)-1,3-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 852227-86-2
• MDL Number: MFCD07368502
• PubChem SID: 162029568
• PubChem CID: 4961270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0388707
• LogD (pH = 7.4): 1.0397086
• Log P: 1.0397192
• Molar Refractivity: 49.2973 cm^3
• Polarizability: 14.3411875 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%