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109704-53-2 molecular structure
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tetramethylazanium bis(acetyloxy)boranuidyl acetate

ChemBase ID: 151922
Molecular Formular: C10H21BNO6
Molecular Mass: 262.08784
Monoisotopic Mass: 262.1461928
SMILES and InChIs

SMILES:
[B-](OC(=O)C)(OC(=O)C)OC(=O)C.C[N+](C)(C)C
Canonical SMILES:
C[N+](C)(C)C.CC(=O)O[B-](OC(=O)C)OC(=O)C
InChI:
InChI=1S/C6H10BO6.C4H12N/c1-4(8)11-7(12-5(2)9)13-6(3)10;1-5(2,3)4/h7H,1-3H3;1-4H3/q-1;+1
InChIKey:
LCFZZOGKVOTFPU-UHFFFAOYSA-N

Cite this record

CBID:151922 http://www.chembase.cn/molecule-151922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetramethylazanium bis(acetyloxy)boranuidyl acetate
IUPAC Traditional name
tetramethylammonium bis(acetyloxy)boranuidyl acetate
Synonyms
tetramethylazanium bis(acetyloxy)boranuidyl acetate
Tetramethylammonium triacetoxyborohydride
四甲基三乙酰氧硼氢化铵
CAS Number
109704-53-2
MDL Number
MFCD00012196
Beilstein Number
8238791
PubChem SID
24888947
162246068
24859075
PubChem CID
10858300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10858300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9961  LogD (pH = 7.4) -0.9961 
Log P -0.9961  Molar Refractivity 35.9483 cm3
Polarizability 16.623045 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-98 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.0 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2813 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
4.3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
15-36/37/38 expand Show data source
Safety Statements
26-36-43 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
H261-H315-H319-H335 expand Show data source
GHS Precautionary statements
P231 + P232-P261-P305 + P351 + P338-P422 expand Show data source
Personal Protective Equipment
Eyeshields, 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 2813 4.3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (T) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)4N(CH3CO2)3BH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 317365 external link
Application
Selective reducing agent.1,2,3
Packaging
10, 50 g in glass bottle
Sigma Aldrich - 87738 external link
Other Notes
Mild and selective reducing agent, diastereoselective reduction of acyclic β-hydroxy-ketones1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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