1-[2-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 38196
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: c1cc(c(cc1)CCl)n1c(cc(n1)C)C
• Canonical SMILES: ClCc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C12H13ClN2/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13/h3-7H,8H2,1-2H3
• InChIKey: RIMBRTNFUHAKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-[2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
• Synonyms: 1-[2-(Chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD08059981
• PubChem SID: 161001503
• PubChem CID: 25220872

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9759326
• LogD (pH = 7.4): 2.9772215
• Log P: 2.977238
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 24.584784 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false