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133730-34-4 molecular structure
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(2,4-dimethoxyphenyl)boronic acid

ChemBase ID: 8418
Molecular Formular: C8H11BO4
Molecular Mass: 181.98154
Monoisotopic Mass: 182.07503923
SMILES and InChIs

SMILES:
c1c(cc(c(c1)B(O)O)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1B(O)O
InChI:
InChI=1S/C8H11BO4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5,10-11H,1-2H3
InChIKey:
SQTUYFKNCCBFRR-UHFFFAOYSA-N

Cite this record

CBID:8418 http://www.chembase.cn/molecule-8418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-dimethoxyphenyl)boronic acid
IUPAC Traditional name
2,4-dimethoxyphenylboronic acid
Synonyms
2,4-Dimethoxybenzeneboronic acid
2,4-Dimethoxyphenylboronic acid
2,4-Dimethoxybenzeneboronic acid
2,4-Dimethoxyphenylboronic acid
2,4-Dimethoxyphenylboronic acid
2,4-二甲氧基苯硼酸
CAS Number
133730-34-4
MDL Number
MFCD01074590
Beilstein Number
4744213
PubChem SID
24871896
160971725
PubChem CID
2734341

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.5443535  H Acceptors
H Donor LogD (pH = 5.5) 1.1340102 
LogD (pH = 7.4) 1.104475  Log P 1.1344 
Molar Refractivity 43.5299 cm3 Polarizability 18.58816 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
115-117°C expand Show data source
115-120°C expand Show data source
125-127 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
(CH3O)2C6H3B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 483486 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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