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182281-01-2 molecular structure
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[4-(oxan-2-yloxy)phenyl]boronic acid

ChemBase ID: 10040
Molecular Formular: C11H15BO4
Molecular Mass: 222.0454
Monoisotopic Mass: 222.10633936
SMILES and InChIs

SMILES:
c1c(ccc(c1)OC1CCCCO1)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)OC1CCCCO1)O
InChI:
InChI=1S/C11H15BO4/c13-12(14)9-4-6-10(7-5-9)16-11-3-1-2-8-15-11/h4-7,11,13-14H,1-3,8H2
InChIKey:
DMGMCZRNMYQQQB-UHFFFAOYSA-N

Cite this record

CBID:10040 http://www.chembase.cn/molecule-10040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(oxan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
4-(oxan-2-yloxy)phenylboronic acid
Synonyms
(4-((Tetrahydro-2H-pyran-2-yl)oxy)phenyl)boronic acid
4-(2-Tetrahydropyranyloxy)phenylboronic acid
4-(2-Tetrahydropyranyloxy)benzeneboronic acid
4-(2-Tetrahydropyranyloxy)phenylboronic acid
4-Hydroxyphenylboronic acid THP ether
4-Hydroxybenzeneboronic acid tetrahydro-2H-pyran-2-yl ether
4-[(Tetrahydro-2H-pyran-2-yl)oxy]benzeneboronic acid
4-(2-四氢吡喃氧基)苯硼酸
CAS Number
182281-01-2
MDL Number
MFCD02183525
PubChem SID
160973347
PubChem CID
5017652

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.856823  H Acceptors
H Donor LogD (pH = 5.5) 2.08201 
LogD (pH = 7.4) 2.06737  Log P 2.0822 
Molar Refractivity 55.1002 cm3 Polarizability 23.387203 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
116-123°C expand Show data source
Storage Warning
Harmful 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
26-37-60 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
96% expand Show data source
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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