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943552-01-0 molecular structure
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6-methyl-2-(4-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 141037
Molecular Formular: C12H14BNO4
Molecular Mass: 247.05486
Monoisotopic Mass: 247.10158833
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)c1ccc(cc1)C
Canonical SMILES:
CN1CC(=O)OB(OC(=O)C1)c1ccc(cc1)C
InChI:
InChI=1S/C12H14BNO4/c1-9-3-5-10(6-4-9)13-17-11(15)7-14(2)8-12(16)18-13/h3-6H,7-8H2,1-2H3
InChIKey:
XXJWDGQXUAQEKD-UHFFFAOYSA-N

Cite this record

CBID:141037 http://www.chembase.cn/molecule-141037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-(4-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
6-methyl-2-(4-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
6-Methyl-2-p-tolyl-1,3,6,2-dioxazaborocane-4,8-dione
4-Tolylboronic acid MIDA ester
4-甲苯硼酸甲基亚氨基二乙酸酯
CAS Number
943552-01-0
MDL Number
MFCD11215237
PubChem SID
162235273
PubChem CID
50896241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
698229 external link Add to cart Please log in.
Data Source Data ID
PubChem 50896241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.636213  LogD (pH = 7.4) 2.642223 
Log P 2.6423  Molar Refractivity 60.8176 cm3
Polarizability 25.606745 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197-202 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H14BNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 698229 external link
Packaging
5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates
Protocols & Applications
Suzuki Cross-Coupling with MIDA Boronates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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