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265664-52-6 molecular structure
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[4-(2-methoxyethoxy)phenyl]boronic acid

ChemBase ID: 72155
Molecular Formular: C9H13BO4
Molecular Mass: 196.00812
Monoisotopic Mass: 196.0906893
SMILES and InChIs

SMILES:
B(c1ccc(cc1)OCCOC)(O)O
Canonical SMILES:
COCCOc1ccc(cc1)B(O)O
InChI:
InChI=1S/C9H13BO4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5,11-12H,6-7H2,1H3
InChIKey:
ODKMFCPXFMQWHA-UHFFFAOYSA-N

Cite this record

CBID:72155 http://www.chembase.cn/molecule-72155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(2-methoxyethoxy)phenyl]boronic acid
IUPAC Traditional name
4-(2-methoxyethoxy)phenylboronic acid
Synonyms
[4-(2-Methoxyethoxy)phenyl]boronic acid
(4-(2-Methoxyethoxy)phenyl)boronic acid
CAS Number
265664-52-6
MDL Number
MFCD03452784
PubChem SID
162037303
PubChem CID
23508303

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.87736  H Acceptors
H Donor LogD (pH = 5.5) 1.2221189 
LogD (pH = 7.4) 1.2081438  Log P 1.2223 
Molar Refractivity 48.1102 cm3 Polarizability 20.436783 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)
Hydrophobicity(logP)
1.404 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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