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447428-98-0 molecular structure
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3-[(3-chlorophenyl)methoxy]-4-methoxybenzaldehyde

ChemBase ID: 26038
Molecular Formular: C15H13ClO3
Molecular Mass: 276.71492
Monoisotopic Mass: 276.05532196
SMILES and InChIs

SMILES:
c1(OCc2cc(Cl)ccc2)c(ccc(c1)C=O)OC
Canonical SMILES:
O=Cc1ccc(c(c1)OCc1cccc(c1)Cl)OC
InChI:
InChI=1S/C15H13ClO3/c1-18-14-6-5-11(9-17)8-15(14)19-10-12-3-2-4-13(16)7-12/h2-9H,10H2,1H3
InChIKey:
PKGAYSJHJKNIJF-UHFFFAOYSA-N

Cite this record

CBID:26038 http://www.chembase.cn/molecule-26038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-chlorophenyl)methoxy]-4-methoxybenzaldehyde
IUPAC Traditional name
3-[(3-chlorophenyl)methoxy]-4-methoxybenzaldehyde
Synonyms
3-((3-chlorobenzyl)oxy)-4-methoxybenzaldehyde
3-[(3-Chlorobenzyl)oxy]-4-methoxybenzaldehyde
CAS Number
447428-98-0
MDL Number
MFCD02815468
PubChem SID
160989345
PubChem CID
580678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 580678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6989233  LogD (pH = 7.4) 3.6989233 
Log P 3.6989233  Molar Refractivity 74.9858 cm3
Polarizability 28.71637 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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