1-(4-chloro-2H-indazol-2-yl)ethan-1-one

• ChemBase ID: 90666
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1(cc2c(cccc2n1)Cl)C(=O)C
• Canonical SMILES: Clc1cccc2c1cn(n2)C(=O)C
• InChI: InChI=1S/C9H7ClN2O/c1-6(13)12-5-7-8(10)3-2-4-9(7)11-12/h2-5H,1H3
• InChIKey: AFZQNUVTJOWLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2H-indazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloroindazol-2-yl)ethanone
• Synonyms: 1-(4-Chloro-2H-indazol-2-yl)ethan-1-one; 2-Acetyl-4-chloro-2H-indazole

Database IDs

• PubChem SID: 162104858
• PubChem CID: 66697938

CALCULATED PROPERTIES

• Acid pKa: 19.063726
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5766107
• LogD (pH = 7.4): 1.5766107
• Log P: 1.5766107
• Molar Refractivity: 49.8987 cm^3
• Polarizability: 20.266748 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant