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1034287-04-1 molecular structure
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2-(4-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 143360
Molecular Formular: C14H17BO2
Molecular Mass: 228.09458
Monoisotopic Mass: 228.13216018
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#C
Canonical SMILES:
C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H17BO2/c1-6-11-7-9-12(10-8-11)15-16-13(2,3)14(4,5)17-15/h1,7-10H,2-5H3
InChIKey:
LOVNTFMVZVIASV-UHFFFAOYSA-N

Cite this record

CBID:143360 http://www.chembase.cn/molecule-143360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(4-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(4-Ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-Ethynylphenylboronic acid pinacol ester
2-(4-Ethynylphenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane
4-Ethynylbenzeneboronic acid pinacol ester
4-乙炔基苯硼酸频哪醇酯
CAS Number
1034287-04-1
MDL Number
MFCD16294504
PubChem SID
162237580
PubChem CID
57415690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57415690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.082  LogD (pH = 7.4) 4.082 
Log P 4.082  Molar Refractivity 60.8854 cm3
Polarizability 26.591019 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
66-70 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C14H17BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 721433 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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