(1R,3S,5s,7s)-5-bromoadamantan-2-one

• ChemBase ID: 140322
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: C1[C@H]2C[C@H]3C[C@@](C2)(C[C@@H]1C3=O)Br
• Canonical SMILES: O=C1[C@@H]2C[C@H]3C[C@H]1C[C@](C2)(C3)Br
• InChI: InChI=1S/C10H13BrO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2/t6-,7-,8+,10-
• InChIKey: TXEWIOREYPSNRR-XYYXLIQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5s,7s)-5-bromoadamantan-2-one
• IUPAC Traditional name: (1R,3S,5s,7s)-5-bromoadamantan-2-one
• Synonyms: 1-Bromoadamantan-4-one; 5-Bromotricyclo[3.3.1.13,7]decanone; 5-Bromo-2-adamantanone; 1-溴金刚烷-4-酮; 5-溴三环[3.3.1.13,7]癸酮; 5-溴-2-金刚烷酮

Database IDs

• CAS Number: 20098-20-8
• MDL Number: MFCD01321097
• PubChem SID: 24885445; 162234566
• PubChem CID: 11356654

CALCULATED PROPERTIES

• Acid pKa: 19.77224
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4456332
• LogD (pH = 7.4): 2.4456332
• Log P: 2.4456332
• Molar Refractivity: 50.6058 cm^3
• Polarizability: 19.782917 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13BrO

DETAILS

Sigma Aldrich - 678686

Packaging
1 g in glass bottle