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279263-10-4 molecular structure
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[4-(ethylsulfanyl)phenyl]boronic acid

ChemBase ID: 32860
Molecular Formular: C8H11BO2S
Molecular Mass: 182.04774
Monoisotopic Mass: 182.05728099
SMILES and InChIs

SMILES:
c1(ccc(cc1)SCC)B(O)O
Canonical SMILES:
CCSc1ccc(cc1)B(O)O
InChI:
InChI=1S/C8H11BO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey:
LMUASBOUSAMURX-UHFFFAOYSA-N

Cite this record

CBID:32860 http://www.chembase.cn/molecule-32860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(ethylsulfanyl)phenyl]boronic acid
IUPAC Traditional name
4-(ethylsulfanyl)phenylboronic acid
Synonyms
4-(Ethylsulphanyl)benzeneboronic acid
4-(Ethylmercapto)benzeneboronic acid
4-(Ethylthio)benzeneboronic acid
4-Ethylthiophenylboronic acid
4-(Ethylthio)phenylboronic acid
4-(Ethylthio)benzeneboronic acid
4-(乙基硫代)苯硼酸
CAS Number
279263-10-4
145349-76-4
MDL Number
MFCD01318146
Beilstein Number
8763159
PubChem SID
160996167
PubChem CID
2734353

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.759312  H Acceptors
H Donor LogD (pH = 5.5) 2.5298624 
LogD (pH = 7.4) 2.511615  Log P 2.5301 
Molar Refractivity 48.1602 cm3 Polarizability 20.260714 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
104-106°C expand Show data source
132-136°C expand Show data source
Storage Warning
Harmful/Irritant/Stench/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 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
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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