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92243-74-8 molecular structure
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[4-(2-ethoxy-2-oxoethyl)phenyl]boronic acid

ChemBase ID: 288072
Molecular Formular: C10H13BO4
Molecular Mass: 208.01882
Monoisotopic Mass: 208.0906893
SMILES and InChIs

SMILES:
O=C(OCC)Cc1ccc(B(O)O)cc1
Canonical SMILES:
CCOC(=O)Cc1ccc(cc1)B(O)O
InChI:
InChI=1S/C10H13BO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,2,7H2,1H3
InChIKey:
RDIRUZGSOKLANG-UHFFFAOYSA-N

Cite this record

CBID:288072 http://www.chembase.cn/molecule-288072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
IUPAC Traditional name
4-(2-ethoxy-2-oxoethyl)phenylboronic acid
Synonyms
(4-(2-Ethoxy-2-oxoethyl)phenyl)boronic acid
Methyl 3-(4-boronophenyl)propionate
4-(2-Methoxycarbonylethyl)benzeneboronic acid
4-(2-甲氧基羰基乙基)苯硼酸
CAS Number
92243-74-8
850568-44-4
MDL Number
MFCD08704683
MFCD04115640
PubChem SID
180673603
PubChem CID
45790002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45790002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.750679  H Acceptors
H Donor LogD (pH = 5.5) 1.6446576 
LogD (pH = 7.4) 1.6260519  Log P 1.6449 
Molar Refractivity 51.4288 cm3 Polarizability 21.671417 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94°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
26-37-60 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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