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1257641-06-7 molecular structure
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2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 141041
Molecular Formular: C11H11BFNO4
Molecular Mass: 251.0187432
Monoisotopic Mass: 251.07651646
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)c1ccc(cc1)F
Canonical SMILES:
CN1CC(=O)OB(OC(=O)C1)c1ccc(cc1)F
InChI:
InChI=1S/C11H11BFNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey:
VRWBUFHGNOFGKX-UHFFFAOYSA-N

Cite this record

CBID:141041 http://www.chembase.cn/molecule-141041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
2-(4-Fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
4-Fluorophenylboronic acid MIDA ester
2-(4-氟苯基)-6-甲基-1,3,6,2-二噁唑硼烷-4,8-二酮
4-氟苯基硼酸甲基亚氨基二乙酸酯
CAS Number
1257641-06-7
MDL Number
MFCD11215232
PubChem SID
162235277
PubChem CID
50896237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
701548 external link Add to cart Please log in.
Data Source Data ID
PubChem 50896237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3091779  LogD (pH = 7.4) 2.3145313 
Log P 2.3146  Molar Refractivity 55.9928 cm3
Polarizability 23.582615 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
231-236 °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
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 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)
C11H11BFNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701548 external link
Packaging
5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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