1-(adamantan-1-yl)-2,2-dibromoethan-1-one

• ChemBase ID: 59344
• Molecular Formular: C12H16Br2O
• Molecular Mass: 336.06284
• Monoisotopic Mass: 333.95678913
• SMILES: C1C2CC3(CC1CC(C2)C3)C(=O)C(Br)Br
• Canonical SMILES: BrC(C(=O)C12CC3CC(C2)CC(C1)C3)Br
• InChI: InChI=1S/C12H16Br2O/c13-11(14)10(15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11H,1-6H2
• InChIKey: XDJXVMSXFQUDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2,2-dibromoethan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)-2,2-dibromoethanone
• Synonyms: 1-(1-Adamantyl)-2,2-dibromoethanone

Database IDs

• MDL Number: MFCD00181031
• PubChem SID: 162064107
• PubChem CID: 721752

CALCULATED PROPERTIES

• Acid pKa: 15.756022
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6701374
• LogD (pH = 7.4): 3.6701374
• Log P: 3.6701374
• Molar Refractivity: 67.5484 cm^3
• Polarizability: 26.355478 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false