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850568-50-2 molecular structure
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[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid

ChemBase ID: 88084
Molecular Formular: C10H13BO4
Molecular Mass: 208.01882
Monoisotopic Mass: 208.0906893
SMILES and InChIs

SMILES:
B(c1cc(ccc1)C1(OCCO1)C)(O)O
Canonical SMILES:
OB(c1cccc(c1)C1(C)OCCO1)O
InChI:
InChI=1S/C10H13BO4/c1-10(14-5-6-15-10)8-3-2-4-9(7-8)11(12)13/h2-4,7,12-13H,5-6H2,1H3
InChIKey:
NSDRSKQWUQJUAE-UHFFFAOYSA-N

Cite this record

CBID:88084 http://www.chembase.cn/molecule-88084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]boronic acid
IUPAC Traditional name
3-(2-methyl-1,3-dioxolan-2-yl)phenylboronic acid
Synonyms
2-(3-Boronobenzene)-2-methyl-1,3-dioxolane
3-(2-Methyl-1,3-dioxolan-2-yl)benzeneboronic acid 97%
2-(3-BORONOPHENYL)-2-METHYL-1,3-DIOXOLANE
3-Boronoacetophenone ethylene acetal
3-(2-Methyl-1,3-dioxolan-2-yl)benzeneboronic acid
3-(2-甲基-1,3-二氧环戊烷-2-基)苯硼酸
CAS Number
850568-50-2
MDL Number
MFCD04973736
PubChem SID
162075124
PubChem CID
3674880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3674880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.697723  H Acceptors
H Donor LogD (pH = 5.5) 1.9987261 
LogD (pH = 7.4) 1.9777664  Log P 1.999 
Molar Refractivity 51.0045 cm3 Polarizability 21.55772 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
100-104°C expand Show data source
100-104°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
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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