1-(adamantan-1-yl)-2-bromoethan-1-one

• ChemBase ID: 60123
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: C1C2CC3(CC1CC(C2)C3)C(=O)CBr
• Canonical SMILES: BrCC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
• InChIKey: KWCDIRFSULAMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)-2-bromoethanone
• Synonyms: 1-(1-Adamantyl)-2-bromoethanone; 1-(Adamant-1-yl)-2-bromoethan-1-one; (Adamant-1-yl) (bromomethyl) ketone; 1-(Bromoacetyl)adamantane, tech; 1-(AdaMantan-1-yl)-2-broMoethanone; 1-(adamantan-1-yl)-2-bromoethan-1-one

Database IDs

• CAS Number: 5122-82-7
• MDL Number: MFCD00074740
• PubChem SID: 162025864
• PubChem CID: 197820

CALCULATED PROPERTIES

• Acid pKa: 17.315702
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.432241
• LogD (pH = 7.4): 3.432241
• Log P: 3.432241
• Molar Refractivity: 59.6761 cm^3
• Polarizability: 23.413294 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C; 77-80°C
• Hydrophobicity(logP): 2.704

Safety Information

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

Product Information

• Purity: 95%; 98%