5-chloro-4-(chloromethyl)-1-methyl-3-phenyl-1H-pyrazole

• ChemBase ID: 40784
• Molecular Formular: C11H10Cl2N2
• Molecular Mass: 241.1165
• Monoisotopic Mass: 240.02210369
• SMILES: c1(c(n(nc1c1ccccc1)C)Cl)CCl
• Canonical SMILES: ClCc1c(nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C11H10Cl2N2/c1-15-11(13)9(7-12)10(14-15)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: CNCQDVYHESLDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(chloromethyl)-1-methyl-3-phenyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-4-(chloromethyl)-1-methyl-3-phenylpyrazole
• Synonyms: 5-Chloro-4-(chloromethyl)-1-methyl-3-phenyl-1H-pyrazole

Database IDs

• CAS Number: 321538-19-6
• MDL Number: MFCD00244901
• PubChem SID: 162045547
• PubChem CID: 2763646

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3404486
• LogD (pH = 7.4): 3.3404787
• Log P: 3.340479
• Molar Refractivity: 74.3984 cm^3
• Polarizability: 25.400364 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 74 °C; 70-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%