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

• ChemBase ID: 249888
• Molecular Formular: C11H10Cl2N2
• Molecular Mass: 241.1165
• Monoisotopic Mass: 240.02210369
• SMILES: n1(c(c(c(n1)C)CCl)Cl)c1ccccc1
• Canonical SMILES: ClCc1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C11H10Cl2N2/c1-8-10(7-12)11(13)15(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: LJRKBPGJMPHUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77509-88-7
• MDL Number: MFCD01305667
• PubChem SID: 164305798
• PubChem CID: 4962775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0966337
• LogD (pH = 7.4): 3.0967307
• Log P: 3.096732
• Molar Refractivity: 63.684 cm^3
• Polarizability: 24.732788 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 3.907

Product Information

• Purity: 95%