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

• ChemBase ID: 90131
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1(ncc2c(cccc12)Cl)C(=O)C
• Canonical SMILES: Clc1cccc2c1cnn2C(=O)C
• InChI: InChI=1S/C9H7ClN2O/c1-6(13)12-9-4-2-3-8(10)7(9)5-11-12/h2-5H,1H3
• InChIKey: LCYJCQCITQRLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145439-15-2
• PubChem SID: 162076986
• PubChem CID: 12639179

CALCULATED PROPERTIES

• Acid pKa: 18.989565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2201614
• LogD (pH = 7.4): 1.2201614
• Log P: 1.2201614
• Molar Refractivity: 50.1482 cm^3
• Polarizability: 20.264973 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant