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1256355-34-6 molecular structure
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(4-formyl-2,6-dimethoxyphenyl)boronic acid

ChemBase ID: 91477
Molecular Formular: C9H11BO5
Molecular Mass: 209.99164
Monoisotopic Mass: 210.06995385
SMILES and InChIs

SMILES:
O=Cc1cc(c(c(c1)OC)B(O)O)OC
Canonical SMILES:
COc1cc(C=O)cc(c1B(O)O)OC
InChI:
InChI=1S/C9H11BO5/c1-14-7-3-6(5-11)4-8(15-2)9(7)10(12)13/h3-5,12-13H,1-2H3
InChIKey:
SNAHFCPYLSJIAT-UHFFFAOYSA-N

Cite this record

CBID:91477 http://www.chembase.cn/molecule-91477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-formyl-2,6-dimethoxyphenyl)boronic acid
IUPAC Traditional name
4-formyl-2,6-dimethoxyphenylboronic acid
Synonyms
2,6-Dimethoxy-4-formylbenzeneboronic acid
2,6-DIMETHOXY-4-FORMYLPHENYLBORONIC ACID
CAS Number
1256355-34-6
MDL Number
MFCD04039020
PubChem SID
162078176
PubChem CID
4198741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4198741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.967441  H Acceptors
H Donor LogD (pH = 5.5) 0.80843025 
LogD (pH = 7.4) 0.7062561  Log P 0.8099 
Molar Refractivity 50.1139 cm3 Polarizability 20.521488 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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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