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27682-64-0 molecular structure
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5-chloro-2-ethoxybenzaldehyde

ChemBase ID: 26007
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Cl)OCC)C=O
Canonical SMILES:
CCOc1ccc(cc1C=O)Cl
InChI:
InChI=1S/C9H9ClO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
InChIKey:
JVUJRLHWDLJULI-UHFFFAOYSA-N

Cite this record

CBID:26007 http://www.chembase.cn/molecule-26007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-ethoxybenzaldehyde
IUPAC Traditional name
5-chloro-2-ethoxybenzaldehyde
Synonyms
5-Chloro-2-ethoxybenzaldehyde
CAS Number
27682-64-0
MDL Number
MFCD03422440
PubChem SID
160989314
PubChem CID
278989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 278989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4889295  LogD (pH = 7.4) 2.4889295 
Log P 2.4889295  Molar Refractivity 48.6586 cm3
Polarizability 18.462824 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)
3.058 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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