(3R,5S,7s)-1-bromoadamantane

• ChemBase ID: 148364
• Molecular Formular: C10H15Br
• Molecular Mass: 215.1301
• Monoisotopic Mass: 214.03571248
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)Br
• Canonical SMILES: Br[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2/t7-,8+,9-,10-
• InChIKey: VQHPRVYDKRESCL-CHIWXEEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-1-bromoadamantane
• IUPAC Traditional name: (3R,5S,7s)-1-bromoadamantane
• Synonyms: 1-Adamantyl bromide; 1-Bromoadamantane; 1-溴代金刚烷; 1-溴金刚烷

Database IDs

• CAS Number: 768-90-1
• EC Number: 212-200-7
• MDL Number: MFCD00074721
• Beilstein Number: 1098857
• PubChem SID: 24846896; 162242540; 24849919
• PubChem CID: 79106

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1129165
• LogD (pH = 7.4): 3.1129165
• Log P: 3.1129165
• Molar Refractivity: 49.9126 cm^3
• Polarizability: 19.623222 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 116-118 °C(lit.); 117-119 °C

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C10H15Br

DETAILS

Sigma Aldrich - 109223

Packaging
25, 100 g in glass bottle