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525570-29-0 molecular structure
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4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzaldehyde

ChemBase ID: 26072
Molecular Formular: C15H12ClFO3
Molecular Mass: 294.7053832
Monoisotopic Mass: 294.04590014
SMILES and InChIs

SMILES:
c1(c(COc2c(cc(C=O)cc2)OC)ccc(c1)F)Cl
Canonical SMILES:
COc1cc(C=O)ccc1OCc1ccc(cc1Cl)F
InChI:
InChI=1S/C15H12ClFO3/c1-19-15-6-10(8-18)2-5-14(15)20-9-11-3-4-12(17)7-13(11)16/h2-8H,9H2,1H3
InChIKey:
MBESALXMWMFICO-UHFFFAOYSA-N

Cite this record

CBID:26072 http://www.chembase.cn/molecule-26072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzaldehyde
IUPAC Traditional name
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzaldehyde
Synonyms
4-[(2-Chloro-4-fluorobenzyl)oxy]-3-methoxybenzaldehyde
CAS Number
525570-29-0
MDL Number
MFCD02614994
PubChem SID
160989379
PubChem CID
674616

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 674616 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8416255  LogD (pH = 7.4) 3.8416255 
Log P 3.8416255  Molar Refractivity 75.2022 cm3
Polarizability 28.440647 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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