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1257739-16-4 molecular structure
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2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

ChemBase ID: 141179
Molecular Formular: C12H11BN2O4
Molecular Mass: 258.03774
Monoisotopic Mass: 258.08118724
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)c1ccccc1C#N
Canonical SMILES:
N#Cc1ccccc1B1OC(=O)CN(CC(=O)O1)C
InChI:
InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,7-8H2,1H3
InChIKey:
RBAKTQMELMUSRQ-UHFFFAOYSA-N

Cite this record

CBID:141179 http://www.chembase.cn/molecule-141179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
IUPAC Traditional name
2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
Synonyms
2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
2-Cyanophenylboronic acid MIDA ester
2-(6-甲基-4,8-二氧-1,3,6,2-二氧氮杂硼烷-2-基)苯甲腈
2-氰基苯硼酸 MIDA 酯
CAS Number
1257739-16-4
MDL Number
MFCD12546009
PubChem SID
162235414
PubChem CID
71310576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
698016 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9855858  LogD (pH = 7.4) 1.9900429 
Log P 1.9901  Molar Refractivity 61.498 cm3
Polarizability 25.696575 Å3 Polar Surface Area 79.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
207-212 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H11BN2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698016 external link
Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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