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61657-67-8 molecular structure
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3,5-dibromo-2-ethoxybenzaldehyde

ChemBase ID: 83010
Molecular Formular: C9H8Br2O2
Molecular Mass: 307.96662
Monoisotopic Mass: 305.8891035
SMILES and InChIs

SMILES:
O=Cc1cc(cc(c1OCC)Br)Br
Canonical SMILES:
CCOc1c(Br)cc(cc1C=O)Br
InChI:
InChI=1S/C9H8Br2O2/c1-2-13-9-6(5-12)3-7(10)4-8(9)11/h3-5H,2H2,1H3
InChIKey:
MHBMBLXXEWUFSQ-UHFFFAOYSA-N

Cite this record

CBID:83010 http://www.chembase.cn/molecule-83010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromo-2-ethoxybenzaldehyde
IUPAC Traditional name
3,5-dibromo-2-ethoxybenzaldehyde
Synonyms
3,5-Dibromo-2-ethoxybenzaldehyde
CAS Number
61657-67-8
MDL Number
MFCD00087286
PubChem SID
162070129
PubChem CID
291807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 291807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.42239  LogD (pH = 7.4) 3.42239 
Log P 3.42239  Molar Refractivity 59.0994 cm3
Polarizability 22.498537 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.854 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
null% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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