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467443-01-2 molecular structure
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(4R,5R)-2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid

ChemBase ID: 140681
Molecular Formular: C10H8BNO8
Molecular Mass: 280.98342
Monoisotopic Mass: 281.03429662
SMILES and InChIs

SMILES:
B1(O[C@H]([C@@H](O1)C(=O)O)C(=O)O)c1cccc(c1)[N+](=O)[O-]
Canonical SMILES:
OC(=O)[C@@H]1OB(O[C@H]1C(=O)O)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C10H8BNO8/c13-9(14)7-8(10(15)16)20-11(19-7)5-2-1-3-6(4-5)12(17)18/h1-4,7-8H,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKey:
DKYPDMHYDHHGRL-HTQZYQBOSA-N

Cite this record

CBID:140681 http://www.chembase.cn/molecule-140681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,5R)-2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid
IUPAC Traditional name
(4R,5R)-2-(3-nitrophenyl)-1,3,2-dioxaborolane-4,5-dicarboxylic acid
Synonyms
L-TarB-NO2
2-(3-Nitrophenyl)-1,3,2-dioxaborolane-4R,5R-dicarboxylic acid
3-Nitrophenylboronic acid L-tartaric acid ester solution
2-(3-硝基苯基)-1,3,2-二氧杂戊硼烷-4R,5R-二甲酸
3-硝基苯硼酸 L-酒石酸酯
CAS Number
467443-01-2
MDL Number
MFCD09750458
PubChem SID
162234922
24885731
PubChem CID
11460197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
682713 external link Add to cart Please log in.
Data Source Data ID
PubChem 11460197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0484643  H Acceptors
H Donor LogD (pH = 5.5) -2.3858678 
LogD (pH = 7.4) -4.5251913  Log P 2.345 
Molar Refractivity 56.5836 cm3 Polarizability 23.552969 Å3
Polar Surface Area 138.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
0 °F expand Show data source
Density
1.0525 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4508 expand Show data source
Optical Rotation
[α]22/D +9.0°, neat expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2056 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-19-36/37 expand Show data source
Safety Statements
26 expand Show data source
RID/ADR
UN 2056 3/PG 2 expand Show data source
Concentration
1.0 M in THF expand Show data source
Empirical Formula (Hill Notation)
C10H8BNO8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682713 external link
Application
In conjunction with NaBH4, this Lewis acid reduces prochiral alkyl aryl ketones with excellent enantioselectivity.1,2
Packaging
5, 25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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