4-bromo-1-(2-chloroethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 311607
• Molecular Formular: C6H8BrClN2
• Molecular Mass: 223.49812
• Monoisotopic Mass: 221.95593795
• SMILES: n1n(cc(c1C)Br)CCCl
• Canonical SMILES: ClCCn1cc(c(n1)C)Br
• InChI: InChI=1S/C6H8BrClN2/c1-5-6(7)4-10(9-5)3-2-8/h4H,2-3H2,1H3
• InChIKey: URDUWHKZXWHRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-chloroethyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-chloroethyl)-3-methylpyrazole
• Synonyms: 4-bromo-1-(2-chloroethyl)-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 108354-38-7
• MDL Number: MFCD02855998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9654789
• LogD (pH = 7.4): 1.9657155
• Log P: 1.9657185
• Molar Refractivity: 56.519 cm^3
• Polarizability: 17.33376 Å^3
• Polar Surface Area: 17.82 Å^2