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105365-51-3 molecular structure
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[4-(2-ethoxyethyl)phenyl]boronic acid

ChemBase ID: 298266
Molecular Formular: C10H15BO3
Molecular Mass: 194.0353
Monoisotopic Mass: 194.11142474
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CCOCC)(O)O
Canonical SMILES:
CCOCCc1ccc(cc1)B(O)O
InChI:
InChI=1S/C10H15BO3/c1-2-14-8-7-9-3-5-10(6-4-9)11(12)13/h3-6,12-13H,2,7-8H2,1H3
InChIKey:
VWLOVGFZHQSLIG-UHFFFAOYSA-N

Cite this record

CBID:298266 http://www.chembase.cn/molecule-298266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(2-ethoxyethyl)phenyl]boronic acid
IUPAC Traditional name
4-(2-ethoxyethyl)phenylboronic acid
Synonyms
4-n-Butoxyphenylboronic acid
4-n-Butoxybenzeneboronic acid
4-正丁氧基苯硼酸
CAS Number
105365-51-3
MDL Number
MFCD03427054
PubChem SID
180683797
PubChem CID
73995437

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.82437  H Acceptors
H Donor LogD (pH = 5.5) 1.9767954 
LogD (pH = 7.4) 1.96104  Log P 1.977 
Molar Refractivity 51.6742 cm3 Polarizability 21.510405 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-104°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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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