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141522-26-1 molecular structure
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2-(2-methoxyphenyl)-1,3,2-dioxaborinane

ChemBase ID: 88074
Molecular Formular: C10H13BO3
Molecular Mass: 192.01942
Monoisotopic Mass: 192.09577468
SMILES and InChIs

SMILES:
B1(c2c(cccc2)OC)OCCCO1
Canonical SMILES:
COc1ccccc1B1OCCCO1
InChI:
InChI=1S/C10H13BO3/c1-12-10-6-3-2-5-9(10)11-13-7-4-8-14-11/h2-3,5-6H,4,7-8H2,1H3
InChIKey:
DMLJJKWGSAIDFF-UHFFFAOYSA-N

Cite this record

CBID:88074 http://www.chembase.cn/molecule-88074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxyphenyl)-1,3,2-dioxaborinane
IUPAC Traditional name
2-(2-methoxyphenyl)-1,3,2-dioxaborinane
Synonyms
2-Methoxybenzeneboronic acid, propanediol cyclic ester 97%
2-Methoxybenzeneboronic acid 1,3-propanediol ester
2-(2-Methoxyphenyl)-1,3,2-dioxaborinane
2-甲氧基苯硼酸 1,3-丙二醇酯
CAS Number
141522-26-1
MDL Number
MFCD06659934
PubChem SID
162075114
PubChem CID
15152057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15152057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7172  LogD (pH = 7.4) 2.7172 
Log P 2.7172  Molar Refractivity 48.9277 cm3
Polarizability 20.991787 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-60°C expand Show data source
56-60°C expand Show data source
Storage Warning
Irritant 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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