3-(chloromethyl)-5-(furan-2-yl)-1-methyl-1H-pyrazole

• ChemBase ID: 92192
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: o1c(ccc1)c1cc(nn1C)CCl
• Canonical SMILES: ClCc1nn(c(c1)c1ccco1)C
• InChI: InChI=1S/C9H9ClN2O/c1-12-8(5-7(6-10)11-12)9-3-2-4-13-9/h2-5H,6H2,1H3
• InChIKey: DZUIHVJDKDNADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(furan-2-yl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(furan-2-yl)-1-methylpyrazole
• Synonyms: 3-(chloromethyl)-5-(2-furyl)-1-methyl-1H-pyrazole; 3-(Chloromethyl)-5-fur-2-yl-1-methyl-1H-pyrazole 95%

Database IDs

• CAS Number: 876316-48-2
• MDL Number: MFCD08690269
• PubChem SID: 162078890
• PubChem CID: 18525803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6972836
• LogD (pH = 7.4): 1.6972929
• Log P: 1.6972929
• Molar Refractivity: 61.7107 cm^3
• Polarizability: 20.37263 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71.5-73°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%