1-methyl-1H-pyrazole-3-carbonyl chloride

• ChemBase ID: 37433
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1(ccc(n1)C(=O)Cl)C
• Canonical SMILES: Cn1ccc(n1)C(=O)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-8-3-2-4(7-8)5(6)9/h2-3H,1H3
• InChIKey: JCZIPPIUHKRMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-3-carbonyl chloride
• IUPAC Traditional name: 1-methylpyrazole-3-carbonyl chloride
• Synonyms: 1-Methyl-1H-pyrazole-3-carbonyl chloride

Database IDs

• CAS Number: 84547-60-4
• MDL Number: MFCD03419367
• PubChem SID: 161000740
• PubChem CID: 12845045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9778682
• LogD (pH = 7.4): 0.97786874
• Log P: 0.97786874
• Molar Refractivity: 45.7041 cm^3
• Polarizability: 12.767304 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%