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26076-46-0 molecular structure
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[5-(dihydroxyboranyl)thiophen-2-yl]boronic acid

ChemBase ID: 89036
Molecular Formular: C4H6B2O4S
Molecular Mass: 171.77504
Monoisotopic Mass: 172.01729047
SMILES and InChIs

SMILES:
s1c(ccc1B(O)O)B(O)O
Canonical SMILES:
OB(c1ccc(s1)B(O)O)O
InChI:
InChI=1S/C4H6B2O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,7-10H
InChIKey:
SKFDVFMUXZWWOW-UHFFFAOYSA-N

Cite this record

CBID:89036 http://www.chembase.cn/molecule-89036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(dihydroxyboranyl)thiophen-2-yl]boronic acid
IUPAC Traditional name
5-(dihydroxyboranyl)thiophen-2-ylboronic acid
Synonyms
Thiophene-2,5-diboronic acid
2,5-Thiophenediboronic acid
2,5-Thiophenediylbisboronic acid
2,5-二硼酸噻吩
2,5-噻吩二硼酸
CAS Number
26076-46-0
MDL Number
MFCD01114699
PubChem SID
24870652
162075922
PubChem CID
2770906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2770906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.478417  H Acceptors
H Donor LogD (pH = 5.5) 0.74687827 
LogD (pH = 7.4) 0.4686409  Log P 0.7514 
Molar Refractivity 30.5746 cm3 Polarizability 15.521808 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% expand Show data source
Empirical Formula (Hill Notation)
C4H6B2O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 470317 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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