1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 95514
• Molecular Formular: C11H8ClFN2O
• Molecular Mass: 238.6454232
• Monoisotopic Mass: 238.03091879
• SMILES: n1(c2ccc(cc2)F)c(c(cn1)C(=O)Cl)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1C)C(=O)Cl
• InChI: InChI=1S/C11H8ClFN2O/c1-7-10(11(12)16)6-14-15(7)9-4-2-8(13)3-5-9/h2-6H,1H3
• InChIKey: INIAJXQDJISNJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl chloride
• Synonyms: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride; 1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 423768-49-4
• MDL Number: MFCD03659694
• PubChem SID: 162082163
• PubChem CID: 2779893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5922227
• LogD (pH = 7.4): 2.5922399
• Log P: 2.59224
• Molar Refractivity: 60.9005 cm^3
• Polarizability: 22.633926 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%