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104114-70-7 molecular structure
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bromobis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane

ChemBase ID: 136758
Molecular Formular: C20H34BBr
Molecular Mass: 365.19896
Monoisotopic Mass: 364.19369349
SMILES and InChIs

SMILES:
B([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)Br
Canonical SMILES:
BrB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)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-/m1/s1
InChIKey:
FKBAVEASVZAXFW-VMAIWCPRSA-N

Cite this record

CBID:136758 http://www.chembase.cn/molecule-136758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromobis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
IUPAC Traditional name
bromobis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane
Synonyms
(1R)-(-)-B-Bromodiisopinocampheylborane
(-)-DIP-Bromide™
(1R)-(-)-B-溴二异松蒎烯基硼烷
CAS Number
104114-70-7
MDL Number
MFCD00192103
PubChem SID
162231027
24865719
PubChem CID
71309984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
410993 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.3049  LogD (pH = 7.4) 7.3049 
Log P 7.3049  Molar Refractivity 94.1292 cm3
Polarizability 39.152264 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
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 expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C20H34BBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 410993 external link
Application
Both enantiomers have been used for asymmetric reduction of prochiral ketones, enolboration reactions, and opening of meso-epoxides to form non-racemic halohydrins.1
Packaging
25 g in glass bottle
Legal Information
DIP-Bromide is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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