1-methyl-5-phenyl-1H-pyrazole-3-carbonyl chloride

• ChemBase ID: 88039
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(cc(n1C)c1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c1-14-10(7-9(13-14)11(12)15)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: GGTILSLHNBUQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-1H-pyrazole-3-carbonyl chloride
• IUPAC Traditional name: 1-methyl-5-phenylpyrazole-3-carbonyl chloride
• Synonyms: 1-Methyl-5-phenyl-1H-pyrazole-3-carbonyl chloride 95%

Database IDs

• CAS Number: 859850-98-9
• MDL Number: MFCD08271934
• PubChem SID: 162075079
• PubChem CID: 7537621

CALCULATED PROPERTIES

• Log P: 2.5450952
• Molar Refractivity: 70.7178 cm^3
• Polarizability: 23.594213 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5450947
• LogD (pH = 7.4): 2.5450952

PROPERTIES

Physical Property

• Melting Point: 80-81.5°C

Safety Information

• Storage Warning: Corrosive