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22086-45-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:137601 http://www.chembase.cn/molecule-137601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
22086-45-9
MDL Number
MFCD00074773
PubChem SID
162231863
24853575
PubChem CID
594275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0099  LogD (pH = 7.4) 4.0099 
Log P 4.0099  Molar Refractivity 43.1926 cm3
Polarizability 18.582512 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
1 °F expand Show data source
-17 °C expand Show data source
Density
1.315 g/mL at 25 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
2845 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Hazard Class
4.2 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
17-23/24/25-34-40 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
RID/ADR
UN 2845 4.2/PG 1 expand Show data source
Concentration
1.0 M in methylene chloride expand Show data source
Empirical Formula (Hill Notation)
C8H14BBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 256633 external link
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 external link
Packaging
100, 800 mL in Sure/Seal™

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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