2-bromo-1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one

• ChemBase ID: 151501
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C(=O)CBr
• Canonical SMILES: BrCC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](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/t8-,9+,10-,12-
• InChIKey: KWCDIRFSULAMOC-GOCCLTDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[(3R,5S,7s)-adamantan-1-yl]ethanone
• Synonyms: 1-Adamantyl bromomethyl ketone; 1-金刚烷基溴甲酮

Database IDs

• CAS Number: 5122-82-7
• EC Number: 225-860-6
• MDL Number: MFCD00074740
• PubChem SID: 24848943; 162245654
• 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: 76-79 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H17BrO

DETAILS

Sigma Aldrich - 149292

Packaging
5 g in glass bottle