1-[3-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 307437
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: n1(nc(cc1C)C)c1cc(CCl)ccc1
• Canonical SMILES: ClCc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C12H13ClN2/c1-9-6-10(2)15(14-9)12-5-3-4-11(7-12)8-13/h3-7H,8H2,1-2H3
• InChIKey: RXECFDHLQLJWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1170394-63-4
• MDL Number: MFCD08059979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9759238
• LogD (pH = 7.4): 2.9772213
• Log P: 2.977238
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 24.583698 Å^3
• Polar Surface Area: 17.82 Å^2