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850567-55-4 molecular structure
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2-[1-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 100754
Molecular Formular: C14H18BFO2
Molecular Mass: 248.1009232
Monoisotopic Mass: 248.13838844
SMILES and InChIs

SMILES:
Fc1ccc(cc1)C(=C)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
C=C(c1ccc(cc1)F)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H18BFO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3
InChIKey:
BNROZDXKAQJDJC-UHFFFAOYSA-N

Cite this record

CBID:100754 http://www.chembase.cn/molecule-100754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[1-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
4-Fluoro-alpha-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)styrene
1-(4-Fluorophenyl)vinylboronic acid, pinacol ester 97%
2-(1-(4-Fluorophenyl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-(4-Fluorophenyl)vinylboronic acid pinacol ester
1-(4-FLUOROPHENYL)VINYLBORONIC ACID, PINACOL ESTER
1-(4-氟苯基)乙烯基硼酸频哪酯
CAS Number
850567-55-4
MDL Number
MFCD06659925
PubChem SID
162087072
PubChem CID
44717770

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9377  LogD (pH = 7.4) 3.9377 
Log P 3.9377  Molar Refractivity 65.5272 cm3
Polarizability 27.175365 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-42°C expand Show data source
38-42°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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