5-chloro-4-(chloromethyl)-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 253194
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: c1(c(c(nn1C)C)CCl)Cl
• Canonical SMILES: ClCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C6H8Cl2N2/c1-4-5(3-7)6(8)10(2)9-4/h3H2,1-2H3
• InChIKey: XOTLGNMHWAMHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(chloromethyl)-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-4-(chloromethyl)-1,3-dimethylpyrazole
• Synonyms: 5-chloro-4-(chloromethyl)-1,3-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD08729251
• PubChem SID: 164309104
• PubChem CID: 16227689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4385273
• LogD (pH = 7.4): 1.4387704
• Log P: 1.4387735
• Molar Refractivity: 54.2257 cm^3
• Polarizability: 16.315573 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%