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90109-64-1 molecular structure
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3-bromo-4,5-diethoxybenzaldehyde

ChemBase ID: 26102
Molecular Formular: C11H13BrO3
Molecular Mass: 273.12312
Monoisotopic Mass: 272.00480628
SMILES and InChIs

SMILES:
c1(c(cc(cc1OCC)C=O)Br)OCC
Canonical SMILES:
CCOc1cc(C=O)cc(c1OCC)Br
InChI:
InChI=1S/C11H13BrO3/c1-3-14-10-6-8(7-13)5-9(12)11(10)15-4-2/h5-7H,3-4H2,1-2H3
InChIKey:
YPBFTPYBXACRPN-UHFFFAOYSA-N

Cite this record

CBID:26102 http://www.chembase.cn/molecule-26102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4,5-diethoxybenzaldehyde
IUPAC Traditional name
3-bromo-4,5-diethoxybenzaldehyde
Synonyms
3-Bromo-4,5-diethoxybenzaldehyde
3-Bromo-4,5-diethoxy-benzaldehyde
CAS Number
90109-64-1
MDL Number
MFCD01169249
PubChem SID
160989409
PubChem CID
2793423

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2793423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8527741  LogD (pH = 7.4) 2.8527741 
Log P 2.8527741  Molar Refractivity 62.6884 cm3
Polarizability 23.804926 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.157 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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