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850567-54-3 molecular structure
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2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 75741
Molecular Formular: C14H18BClO2
Molecular Mass: 264.55552
Monoisotopic Mass: 264.1088379
SMILES and InChIs

SMILES:
Clc1ccc(cc1)C(=C)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
C=C(c1ccc(cc1)Cl)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H18BClO2/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:
JGSGBFKOANEXOW-UHFFFAOYSA-N

Cite this record

CBID:75741 http://www.chembase.cn/molecule-75741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
4-Chloro-alpha-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)styrene
2-[1-(4-Chlorophenyl)ethen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-(4-Chlorophenyl)vinylboronic acid, pinacol ester
2-(1-(4-Chlorophenyl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-(4-Chlorophenyl)vinylboronic acid pinacol ester
1-(4-氯苯基)乙烯基硼酸频哪酯
CAS Number
850567-54-3
MDL Number
MFCD06659924
PubChem SID
162040659
PubChem CID
44118526

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3162  LogD (pH = 7.4) 4.3162 
Log P 4.3162  Molar Refractivity 70.1156 cm3
Polarizability 29.389864 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
53-56°C expand Show data source
53-56°C expand Show data source
Storage Warning
Harmful/Irritant/Store at -20°C/Store under Argon 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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