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243140-14-9 molecular structure
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[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid

ChemBase ID: 32576
Molecular Formular: C10H13BO4
Molecular Mass: 208.01882
Monoisotopic Mass: 208.0906893
SMILES and InChIs

SMILES:
c1(c(cccc1)C1(OCCO1)C)B(O)O
Canonical SMILES:
OB(c1ccccc1C1(C)OCCO1)O
InChI:
InChI=1S/C10H13BO4/c1-10(14-6-7-15-10)8-4-2-3-5-9(8)11(12)13/h2-5,12-13H,6-7H2,1H3
InChIKey:
LQXLVSDIQAVYOM-UHFFFAOYSA-N

Cite this record

CBID:32576 http://www.chembase.cn/molecule-32576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid
IUPAC Traditional name
2-(2-methyl-1,3-dioxolan-2-yl)phenylboronic acid
Synonyms
2-(2-Methyl-1,3-dioxolan-2-yl)phenylboronic acid
2-(2-Boronobenzene)-2-methyl-1,3-dioxolane
2-(2-Methyl-1,3-dioxolan-2-yl)benzeneboronic acid 97%
2-(2-Methyl-1,3-dioxolan-2-yl)benzene boronic acid
2-Boronoacetophenone ethylene acetal
2-(2-Methyl-1,3-dioxolan-2-yl)phenylboronic acid
2-(2-Methyl-1,3-dioxolan-2-yl)benzeneboronic acid
2-(2-甲基-1,3-二氧戊烷-2-基)苯硼酸
CAS Number
243140-14-9
MDL Number
MFCD04973737
PubChem SID
160995883
PubChem CID
5146717

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.526327  H Acceptors
H Donor LogD (pH = 5.5) 1.9985937 
LogD (pH = 7.4) 1.9678521  Log P 1.999 
Molar Refractivity 51.0045 cm3 Polarizability 21.558462 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-112°C expand Show data source
117-120°C expand Show data source
117-120°CC 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
95% 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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