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6165-69-1 molecular structure
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(thiophen-3-yl)boronic acid

ChemBase ID: 6687
Molecular Formular: C4H5BO2S
Molecular Mass: 127.9573
Monoisotopic Mass: 128.0103308
SMILES and InChIs

SMILES:
c1(ccsc1)B(O)O
Canonical SMILES:
OB(c1cscc1)O
InChI:
InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
InChIKey:
QNMBSXGYAQZCTN-UHFFFAOYSA-N

Cite this record

CBID:6687 http://www.chembase.cn/molecule-6687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(thiophen-3-yl)boronic acid
IUPAC Traditional name
thiophen-3-ylboronic acid
Synonyms
Thiophene-3-boronic acid
3-thienylboronic acid
(Thiophene-3-yl)boronic acid
3-Thiopheneboric acid
3-Thiopheneboronic acid
3-Thiophenylboronic acid
Thiophene-3-boronic acid
3-Thienylboronic acid
3-Thiopheneboronic acid
3-Thienylboronic acid
Thiophene-3-boronic acid
thiophen-3-ylboranediol
噻吩-3-硼酸
3-噻吩硼酸
噻吩-3-硼酸
CAS Number
6165-69-1
MDL Number
MFCD00151851
Beilstein Number
113573
PubChem SID
160969994
24867306
PubChem CID
581760

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.435264  H Acceptors
H Donor LogD (pH = 5.5) 1.3086989 
LogD (pH = 7.4) 1.2710947  Log P 1.3092 
Molar Refractivity 27.7093 cm3 Polarizability 12.234773 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 169°C expand Show data source
164-169 °C(lit.) expand Show data source
164-169°C expand Show data source
169-170°C expand Show data source
Hydrophobicity(logP)
1.241 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, IRRITANT-HARMFUL, KEEP COLD expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H5BO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 436844 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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