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850881-09-3 molecular structure
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2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 141524
Molecular Formular: C16H27BO2S
Molecular Mass: 294.26038
Monoisotopic Mass: 294.1824815
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1c(ccs1)CCCCCC
Canonical SMILES:
CCCCCCc1ccsc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C16H27BO2S/c1-6-7-8-9-10-13-11-12-20-14(13)17-18-15(2,3)16(4,5)19-17/h11-12H,6-10H2,1-5H3
InChIKey:
XCXAUPBHQCCWCI-UHFFFAOYSA-N

Cite this record

CBID:141524 http://www.chembase.cn/molecule-141524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
3-Hexyl-2-thienylboronic acid
2-(3-Hexyl-2-thienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-Hexylthiophene-2-boronic acid pinacol ester
2-(3-己基-2-噻吩基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷
3-己基噻吩-2-硼酸频哪醇酯
CAS Number
850881-09-3
MDL Number
MFCD11045447
PubChem SID
162235758
PubChem CID
16663552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
697400 external link Add to cart Please log in.
Data Source Data ID
PubChem 16663552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.943  LogD (pH = 7.4) 5.943 
Log P 5.943  Molar Refractivity 80.025 cm3
Polarizability 33.6297 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.983 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.490-1.499 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, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C16H27BO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 697400 external link
Packaging
1, 5 g in glass bottle
Application
Reagent used for
• Suzuki-Miyaura cross-coupling reactions1
• p-type/n-type switching of ambipolar bithiazole-benzothiadiazole-based polymers in solar cells1
• Hierarchical self-assembly of semiconductor functionalized peptide a-helixes and optoelectronic properties2 Reagent used in Preparation of
• Photovoltaic materials, polymers, and thiophene-based compounds with photophysical, electrochemical, and fluorescent properties3,4,5
• Polymer solar cells for Low band gap poly(1,4-arylene-2,5-thienylene)s with benzothiadiazole units6
• Dithienothiophene-based dyes for dye-sensitized solar cells7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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