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

• ChemBase ID: 140127
• Molecular Formular: C10H14Br2
• Molecular Mass: 294.02616
• Monoisotopic Mass: 291.94622445
• SMILES: C1[C@H]2C[C@@]3(C[C@](C2)(C[C@H]1C3)Br)Br
• Canonical SMILES: Br[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)Br
• InChI: InChI=1S/C10H14Br2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6H2/t7-,8+,9+,10-
• InChIKey: HLWZKLMEOVIWRK-FIRGSJFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5s,7s)-1,3-dibromoadamantane
• IUPAC Traditional name: (1R,3S,5s,7s)-1,3-dibromoadamantane
• Synonyms: 1,3-Dibromoadamantane; 1,3-二溴金刚烷

Database IDs

• CAS Number: 876-53-9
• MDL Number: MFCD00077218
• PubChem SID: 162234371; 24865163
• PubChem CID: 265790

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2650023
• LogD (pH = 7.4): 3.2650023
• Log P: 3.2650023
• Molar Refractivity: 57.5856 cm^3
• Polarizability: 22.556595 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °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: 99%
• Empirical Formula (Hill Notation): C10H14Br2

DETAILS

Sigma Aldrich - 403083

Packaging
1 g in glass bottle