bromo[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl][(1S,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane

• ChemBase ID: 148594
• Molecular Formular: C20H34BBr
• Molecular Mass: 365.19896
• Monoisotopic Mass: 364.19369349
• SMILES: B([C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)([C@H]1C[C@H]2C[C@@H](C1C)C2(C)C)Br
• Canonical SMILES: BrB([C@H]1C[C@H]2C[C@@H](C1C)C2(C)C)[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C20H34BBr/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12?,13+,14+,15-,16-,17-,18-/m0/s1
• InChIKey: FKBAVEASVZAXFW-XRSIQOTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl][(1S,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
• IUPAC Traditional name: bromo[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl][(1S,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
• Synonyms: (1S)-(+)-B-Bromodiisopinocampheylborane; (+)-DIP-Bromide™; (1S)-(+)-B-溴二异松蒎烯基硼烷

Database IDs

• CAS Number: 112246-74-9
• PubChem SID: 24865931; 162242769
• PubChem CID: 71311353

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.3049
• LogD (pH = 7.4): 7.3049
• Log P: 7.3049
• Molar Refractivity: 94.1292 cm^3
• Polarizability: 39.152264 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62-72 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H34BBr

DETAILS

Sigma Aldrich - 414271

Packaging
5 g in glass bottle
Legal Information
DIP-Bromide is a trademark of Sigma-Aldrich Co. LLC