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886362-88-5 molecular structure
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2,4-dichloro-6-[(4-fluorophenoxy)methyl]benzaldehyde

ChemBase ID: 800302
Molecular Formular: C14H9Cl2FO2
Molecular Mass: 299.1244632
Monoisotopic Mass: 297.99636311
SMILES and InChIs

SMILES:
c1(c(cc(cc1COc1ccc(cc1)F)Cl)Cl)C=O
Canonical SMILES:
O=Cc1c(COc2ccc(cc2)F)cc(cc1Cl)Cl
InChI:
InChI=1S/C14H9Cl2FO2/c15-10-5-9(13(7-18)14(16)6-10)8-19-12-3-1-11(17)2-4-12/h1-7H,8H2
InChIKey:
VCNBNXKDISQHEH-UHFFFAOYSA-N

Cite this record

CBID:800302 http://www.chembase.cn/molecule-800302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-6-[(4-fluorophenoxy)methyl]benzaldehyde
IUPAC Traditional name
2,4-dichloro-6-(4-fluorophenoxymethyl)benzaldehyde
Synonyms
2,4-Dichloro-6-(4-fluoro-phenoxymethyl)-benzaldehyde
CAS Number
886362-88-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15743 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15743 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.603341  LogD (pH = 7.4) 4.603341 
Log P 4.603341  Molar Refractivity 73.5438 cm3
Polarizability 27.83366 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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