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168084-95-5 molecular structure
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3-[(3-chlorophenyl)methoxy]benzaldehyde

ChemBase ID: 26022
Molecular Formular: C14H11ClO2
Molecular Mass: 246.68894
Monoisotopic Mass: 246.04475727
SMILES and InChIs

SMILES:
O=Cc1cc(OCc2cc(Cl)ccc2)ccc1
Canonical SMILES:
O=Cc1cccc(c1)OCc1cccc(c1)Cl
InChI:
InChI=1S/C14H11ClO2/c15-13-5-1-4-12(7-13)10-17-14-6-2-3-11(8-14)9-16/h1-9H,10H2
InChIKey:
BCUFZCBDHLSTBG-UHFFFAOYSA-N

Cite this record

CBID:26022 http://www.chembase.cn/molecule-26022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-chlorophenyl)methoxy]benzaldehyde
IUPAC Traditional name
3-[(3-chlorophenyl)methoxy]benzaldehyde
Synonyms
3-[(3-chlorophenyl)methoxy]benzaldehyde
3-[(3-Chlorobenzyl)oxy]benzaldehyde
CAS Number
168084-95-5
MDL Number
MFCD03422450
PubChem SID
160989329
PubChem CID
3863426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3863426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8565948  LogD (pH = 7.4) 3.8565948 
Log P 3.8565948  Molar Refractivity 68.5226 cm3
Polarizability 26.188864 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)
4.26 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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