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384857-22-1 molecular structure
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4-[(3-chlorophenyl)methoxy]-3-ethoxybenzaldehyde

ChemBase ID: 26082
Molecular Formular: C16H15ClO3
Molecular Mass: 290.7415
Monoisotopic Mass: 290.07097202
SMILES and InChIs

SMILES:
c1(c(OCc2cc(Cl)ccc2)ccc(c1)C=O)OCC
Canonical SMILES:
CCOc1cc(C=O)ccc1OCc1cccc(c1)Cl
InChI:
InChI=1S/C16H15ClO3/c1-2-19-16-9-12(10-18)6-7-15(16)20-11-13-4-3-5-14(17)8-13/h3-10H,2,11H2,1H3
InChIKey:
JFXPCJXNQRPGSI-UHFFFAOYSA-N

Cite this record

CBID:26082 http://www.chembase.cn/molecule-26082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-chlorophenyl)methoxy]-3-ethoxybenzaldehyde
IUPAC Traditional name
4-[(3-chlorophenyl)methoxy]-3-ethoxybenzaldehyde
Synonyms
4-((3-chlorobenzyl)oxy)-3-ethoxybenzaldehyde
4-[(3-Chlorobenzyl)oxy]-3-ethoxybenzaldehyde
CAS Number
384857-22-1
MDL Number
MFCD02815436
PubChem SID
160989389
PubChem CID
580637

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 580637 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0557313  LogD (pH = 7.4) 4.0557313 
Log P 4.0557313  Molar Refractivity 79.7344 cm3
Polarizability 30.55454 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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