5-chloro-1-methyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 91895
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: n1cc(c(n1C)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C5H4Cl2N2O/c1-9-4(6)3(2-8-9)5(7)10/h2H,1H3
• InChIKey: XFDCYGXUXLYMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 5-chloro-1-methylpyrazole-4-carbonyl chloride
• Synonyms: 5-chloro-1-methyl-1H-pyrazole-4-carbonyl chloride; 5-Chloro-1-methylpyrazole-4-carbonyl chloride 95%

Database IDs

• CAS Number: 110763-09-2
• MDL Number: MFCD02179947
• PubChem SID: 162078593
• PubChem CID: 2735773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91106844
• LogD (pH = 7.4): 0.9110737
• Log P: 0.91107374
• Molar Refractivity: 50.882 cm^3
• Polarizability: 14.783735 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%