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850568-08-0 molecular structure
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(3,4-dimethylphenyl)boronic acid; formaldehyde

ChemBase ID: 298411
Molecular Formular: C9H13BO3
Molecular Mass: 180.00872
Monoisotopic Mass: 180.09577468
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)C)C)(O)O.C=O
Canonical SMILES:
OB(c1ccc(c(c1)C)C)O.C=O
InChI:
InChI=1S/C8H11BO2.CH2O/c1-6-3-4-8(9(10)11)5-7(6)2;1-2/h3-5,10-11H,1-2H3;1H2
InChIKey:
OWTRWQAIBBCTKB-UHFFFAOYSA-N

Cite this record

CBID:298411 http://www.chembase.cn/molecule-298411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4-dimethylphenyl)boronic acid; formaldehyde
IUPAC Traditional name
3,4-dimethylphenylboronic acid; formaldehyde
Synonyms
4-Ethoxy-3-methylbenzeneboronic acid
4-乙氧基-3-甲基苯硼酸
CAS Number
850568-08-0
MDL Number
MFCD06659870
PubChem SID
180683942
PubChem CID
73995569

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 73995569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.8760195  H Acceptors
H Donor LogD (pH = 5.5) 2.5740182 
LogD (pH = 7.4) 2.5600007  Log P 2.5742 
Molar Refractivity 40.6859 cm3 Polarizability 17.063831 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-172°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
26-37-90 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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