(1r,3r,5r,7r)-2-bromoadamantane

• ChemBase ID: 148280
• Molecular Formular: C10H15Br
• Molecular Mass: 215.1301
• Monoisotopic Mass: 214.03571248
• SMILES: C1[C@H]2C[C@@H]3C([C@H](C2)C[C@H]1C3)Br
• Canonical SMILES: BrC1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
• InChI: InChI=1S/C10H15Br/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2/t6-,7+,8-,9+,10?
• InChIKey: RCXJARRRXOPXBC-MGPGSJOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3r,5r,7r)-2-bromoadamantane
• IUPAC Traditional name: (1r,3r,5r,7r)-2-bromoadamantane
• Synonyms: 2-Bromoadamantane; 2-溴金刚烷

Database IDs

• CAS Number: 7314-85-4
• EC Number: 230-777-3
• MDL Number: MFCD00074745
• PubChem SID: 24849380; 162242456
• PubChem CID: 522482

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1973126
• LogD (pH = 7.4): 3.1973126
• Log P: 3.1973126
• Molar Refractivity: 49.746 cm^3
• Polarizability: 19.621735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15Br

DETAILS

Sigma Aldrich - 153834

Packaging
5, 25 g in glass bottle