5-chloroadamantan-2-one

• ChemBase ID: 58434
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: C1C2(CC3C(=O)C1CC(C2)C3)Cl
• Canonical SMILES: O=C1C2CC3CC1CC(C2)(C3)Cl
• InChI: InChI=1S/C10H13ClO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
• InChIKey: JPEOUSFBWXVGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroadamantan-2-one
• IUPAC Traditional name: 5-chloroadamantan-2-one
• Synonyms: 5-Chloroadamantan-2-one; 5-Chloro-2-adamantanone; 5-氯-2-金刚烷酮

Database IDs

• CAS Number: 20098-17-3
• MDL Number: MFCD00798599
• PubChem SID: 162063197
• PubChem CID: 334400

CALCULATED PROPERTIES

• Acid pKa: 19.479698
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2601378
• LogD (pH = 7.4): 2.2601378
• Log P: 2.2601378
• Molar Refractivity: 47.6223 cm^3
• Polarizability: 18.87393 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 90+%