4-bromo-3-(chloromethyl)-1-methyl-1H-pyrazole

• ChemBase ID: 75912
• Molecular Formular: C5H6BrClN2
• Molecular Mass: 209.47154
• Monoisotopic Mass: 207.94028788
• SMILES: n1c(c(cn1C)Br)CCl
• Canonical SMILES: ClCc1nn(cc1Br)C
• InChI: InChI=1S/C5H6BrClN2/c1-9-3-4(6)5(2-7)8-9/h3H,2H2,1H3
• InChIKey: WHHNKVUVLZLAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(chloromethyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(chloromethyl)-1-methylpyrazole
• Synonyms: 4-bromo-3-(chloromethyl)-1-methyl-1H-pyrazole; 4-Bromo-3-(chloromethyl)-1-methyl-1H-pyrazole 97%

Database IDs

• CAS Number: 915707-66-3
• MDL Number: MFCD09702416
• PubChem SID: 162040830
• PubChem CID: 24229714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8385651
• LogD (pH = 7.4): 1.8385724
• Log P: 1.8385725
• Molar Refractivity: 51.9289 cm^3
• Polarizability: 15.614628 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76.5-78.5°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 97%