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42371-63-1 molecular structure
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(1s,5s)-9-[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane

ChemBase ID: 137458
Molecular Formular: C18H31B
Molecular Mass: 258.24974
Monoisotopic Mass: 258.25188139
SMILES and InChIs

SMILES:
B1([C@H]2CCC[C@@H]1CCC2)[C@@H]1[C@H]([C@H]2C([C@@H](C1)C2)(C)C)C
Canonical SMILES:
C[C@@H]1[C@H](C[C@H]2C[C@@H]1C2(C)C)B1[C@@H]2CCC[C@H]1CCC2
InChI:
InChI=1S/C18H31B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17H,4-11H2,1-3H3/t12-,13+,14-,15+,16-,17-/m0/s1
InChIKey:
VCDGSBJCRYTLNU-NEXGVSGLSA-N

Cite this record

CBID:137458 http://www.chembase.cn/molecule-137458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,5s)-9-[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane
IUPAC Traditional name
(1s,5s)-9-[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane
Synonyms
B-Isopinocampheyl-9-borabicyclo[3.3.1]nonane
S-Alpine-Borane®
S-Alpine-Borane® solution
B-异松蒎基-9-硼二环[3.3.1]壬烷
S-Alpine-Borane® 溶液
CAS Number
42371-63-1
MDL Number
MFCD00082390
PubChem SID
162231720
24866117
24854265
PubChem CID
10890567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10890567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.0766  LogD (pH = 7.4) 6.0766 
Log P 6.0766  Molar Refractivity 76.9234 cm3
Polarizability 33.034714 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
>55 °C(lit.) expand Show data source
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
0.897 g/mL at 25 °C expand Show data source
0.947 g/mL at 25 °C(lit.) expand Show data source
Optical Rotation
[α]22/D +1.2°, neat expand Show data source
[α]22/D +20°, c = 12 in THF expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
2845 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
4.2 expand Show data source
Packing Group
1 expand Show data source
2 expand Show data source
Risk Statements
11-19-36/37 expand Show data source
17 expand Show data source
Safety Statements
16-26 expand Show data source
6-16-24-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H250-H319-H335 expand Show data source
H250 expand Show data source
GHS Precautionary statements
P210-P222-P231-P261-P305 + P351 + P338-P422 expand Show data source
P222-P231-P422 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
UN 2845 4.2/PG 1 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Purity
97% expand Show data source
Concentration
0.5 M in THF expand Show data source
Empirical Formula (Hill Notation)
C18H31B expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 417041 external link
Packaging
25 mL in Sure/Seal™
Legal Information
Alpine-Borane is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 237701 external link
Packaging
100, 800 mL in Sure/Seal™
Application
R- and S-Alpine-Boranes are used for asymmetric reduction of aldehydes1,2 and prochiral ketones.3,4,2
Legal Information
Alpine-Borane is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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