2-(4-bromo-1H-pyrazol-1-yl)propanoyl chloride

• ChemBase ID: 58204
• Molecular Formular: C6H6BrClN2O
• Molecular Mass: 237.48164
• Monoisotopic Mass: 235.9352025
• SMILES: n1(cc(cn1)Br)C(C)C(=O)Cl
• Canonical SMILES: CC(n1cc(cn1)Br)C(=O)Cl
• InChI: InChI=1S/C6H6BrClN2O/c1-4(6(8)11)10-3-5(7)2-9-10/h2-4H,1H3
• InChIKey: VYEIQDMNXCCJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)propanoyl chloride
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)propanoyl chloride
• Synonyms: 2-(4-Bromo-1H-pyrazol-1-yl)propanoyl chloride

Database IDs

• MDL Number: MFCD15146441
• PubChem SID: 162062967
• PubChem CID: 46318314

CALCULATED PROPERTIES

• Acid pKa: 18.207314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7499175
• LogD (pH = 7.4): 1.7499355
• Log P: 1.7499357
• Molar Refractivity: 57.0212 cm^3
• Polarizability: 17.71327 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false