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166386-48-7 molecular structure
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(4-methanesulfinylphenyl)boronic acid

ChemBase ID: 64710
Molecular Formular: C7H9BO3S
Molecular Mass: 184.02056
Monoisotopic Mass: 184.03654555
SMILES and InChIs

SMILES:
B(c1ccc(S(=O)C)cc1)(O)O
Canonical SMILES:
OB(c1ccc(cc1)S(=O)C)O
InChI:
InChI=1S/C7H9BO3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey:
YOTGALZTDVXUKZ-UHFFFAOYSA-N

Cite this record

CBID:64710 http://www.chembase.cn/molecule-64710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methanesulfinylphenyl)boronic acid
IUPAC Traditional name
4-methanesulfinylphenylboronic acid
Synonyms
4-(Methylsulphinyl)benzeneboronic acid
4-(Methylsulfinylphenyl)boronic acid
4-(METHANESULFINYL)BENZENEBORONIC ACID
4-(Methanesulfinyl)benzeneboronic acid
4-(Methylsulfinyl)phenylboronic acid
4-(Methylsulfinyl)benzeneboronic acid
4-甲烷磺酰苯硼酸
CAS Number
166386-48-7
MDL Number
MFCD02093071
PubChem SID
162030449
PubChem CID
2773531

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.616055  H Acceptors
H Donor LogD (pH = 5.5) 0.22016948 
LogD (pH = 7.4) 0.19499929  Log P 0.2205 
Molar Refractivity 44.9651 cm3 Polarizability 18.978434 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 170°C expand Show data source
Storage Warning
IRRITANT 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
97% expand Show data source
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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