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325142-97-0 molecular structure
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N,N-diethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

ChemBase ID: 143148
Molecular Formular: C17H26BNO3
Molecular Mass: 303.20424
Monoisotopic Mass: 303.2005741
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N(CC)CC
Canonical SMILES:
CCN(C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)CC
InChI:
InChI=1S/C17H26BNO3/c1-7-19(8-2)15(20)13-10-9-11-14(12-13)18-21-16(3,4)17(5,6)22-18/h9-12H,7-8H2,1-6H3
InChIKey:
XCMONACECYHFCP-UHFFFAOYSA-N

Cite this record

CBID:143148 http://www.chembase.cn/molecule-143148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
IUPAC Traditional name
N,N-diethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
Synonyms
3-(N,N-Diethylaminocarbonyl)phenylboronic acid pinacol ester
3-(N,N-二乙基氨基羰基)苯硼酸频哪醇酯
CAS Number
325142-97-0
MDL Number
MFCD08458202
PubChem SID
162237370
PubChem CID
17998929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
720674 external link Add to cart Please log in.
Data Source Data ID
PubChem 17998929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7294996  LogD (pH = 7.4) 3.7295 
Log P 3.7295  Molar Refractivity 84.0821 cm3
Polarizability 34.194946 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-80 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C17H26BNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 720674 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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