4-bromo-1-(2-chloroethyl)-5-methyl-1H-pyrazole

• ChemBase ID: 311594
• Molecular Formular: C6H8BrClN2
• Molecular Mass: 223.49812
• Monoisotopic Mass: 221.95593795
• SMILES: n1n(c(c(c1)Br)C)CCCl
• Canonical SMILES: Cc1c(Br)cnn1CCCl
• InChI: InChI=1S/C6H8BrClN2/c1-5-6(7)4-9-10(5)3-2-8/h4H,2-3H2,1H3
• InChIKey: KJCYVWIWEBDDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-chloroethyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-chloroethyl)-5-methylpyrazole
• Synonyms: 4-bromo-1-(2-chloroethyl)-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 108354-41-2
• MDL Number: MFCD02855999

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.033835
• LogD (pH = 7.4): 2.0339088
• Log P: 2.0339096
• Molar Refractivity: 57.0772 cm^3
• Polarizability: 17.335268 Å^3
• Polar Surface Area: 17.82 Å^2