1-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 28361
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(ncc(c1)C(=O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)C(=O)C
• InChI: InChI=1S/C11H9ClN2O/c1-8(15)9-6-13-14(7-9)11-4-2-3-10(12)5-11/h2-7H,1H3
• InChIKey: ZSSJNSCNNBHHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3-chlorophenyl)pyrazol-4-yl]ethanone
• Synonyms: 1-[1-(3-Chlorophenyl)-1H-pyrazol-4-yl]ethanone; 1-[1-(3-Chlorophenyl)-1H-pyrazol-4-yl]ethanone

Database IDs

• CAS Number: 925142-81-0
• MDL Number: MFCD08691478
• PubChem SID: 160991668
• PubChem CID: 16640673

CALCULATED PROPERTIES

• Acid pKa: 15.196777
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2207484
• LogD (pH = 7.4): 2.2207563
• Log P: 2.2207565
• Molar Refractivity: 59.6273 cm^3
• Polarizability: 23.010517 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

Product Information

• Empirical Formula (Hill Notation): C11H9ClN2O

DETAILS

Sigma Aldrich - CBR00483

Other Notes
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Legal Information
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