(1s,5s)-9-bromo-9-borabicyclo[3.3.1]nonane

• ChemBase ID: 137601
• Molecular Formular: C8H14BBr
• Molecular Mass: 200.91176
• Monoisotopic Mass: 200.03719285
• SMILES: B1([C@H]2CCC[C@@H]1CCC2)Br
• Canonical SMILES: BrB1[C@@H]2CCC[C@H]1CCC2
• InChI: InChI=1S/C8H14BBr/c10-9-7-3-1-4-8(9)6-2-5-7/h7-8H,1-6H2/t7-,8+
• InChIKey: FYZDPIIMSZAKGP-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-9-bromo-9-borabicyclo[3.3.1]nonane
• IUPAC Traditional name: (1s,5s)-9-bromo-9-borabicyclo[3.3.1]nonane
• Synonyms: 9-Bromo-9-borabicyclo[3.3.1]nonane solution; B-Bromo-9-BBN solution; 9-溴-9-硼杂双环[3.3.1]壬烷 溶液; B-溴-9-BBN 溶液

Database IDs

• CAS Number: 22086-45-9
• MDL Number: MFCD00074773
• PubChem SID: 162231863; 24853575
• PubChem CID: 594275

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0099
• LogD (pH = 7.4): 4.0099
• Log P: 4.0099
• Molar Refractivity: 43.1926 cm^3
• Polarizability: 18.582512 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1 °F; -17 °C
• Density: 1.315 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2845
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17-23/24/25-34-40
• Safety Statements: 16-26-36/37/39-45
• RID/ADR: UN 2845 4.2/PG 1

Product Information

• Concentration: 1.0 M in methylene chloride
• Empirical Formula (Hill Notation): C8H14BBr

DETAILS

Sigma Aldrich - 256633

Recommended products
Angled septum-inlet adapter Z118206 or straight septum-inlet adapter, 6mm I.D. inlet, Z118141 or straight septum-inlet adapter, 13mm I.D. inlet, Z118192 is recommended.

Sigma Aldrich - 226513

Packaging
100, 800 mL in Sure/Seal™