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320417-03-6 molecular structure
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4-(3-chlorophenoxy)-3-nitrobenzaldehyde

ChemBase ID: 40406
Molecular Formular: C13H8ClNO4
Molecular Mass: 277.65992
Monoisotopic Mass: 277.01418542
SMILES and InChIs

SMILES:
[N+](=O)(c1c(Oc2cc(Cl)ccc2)ccc(c1)C=O)[O-]
Canonical SMILES:
O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)Cl
InChI:
InChI=1S/C13H8ClNO4/c14-10-2-1-3-11(7-10)19-13-5-4-9(8-16)6-12(13)15(17)18/h1-8H
InChIKey:
FLWAMJZFOINMFU-UHFFFAOYSA-N

Cite this record

CBID:40406 http://www.chembase.cn/molecule-40406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorophenoxy)-3-nitrobenzaldehyde
IUPAC Traditional name
4-(3-chlorophenoxy)-3-nitrobenzaldehyde
Synonyms
4-(3-Chlorophenoxy)-3-nitrobenzenecarbaldehyde
CAS Number
320417-03-6
MDL Number
MFCD00138762
PubChem SID
162045169
PubChem CID
2763475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7300642  LogD (pH = 7.4) 3.7300642 
Log P 3.7300642  Molar Refractivity 71.0123 cm3
Polarizability 26.349905 Å3 Polar Surface Area 72.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80 - 82 °C expand Show data source
80-82°C 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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