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56990-04-6 molecular structure
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4,5-dichloro-2-nitrobenzaldehyde

ChemBase ID: 816277
Molecular Formular: C7H3Cl2NO3
Molecular Mass: 220.00962
Monoisotopic Mass: 218.94899832
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)Cl)Cl)[N+](=O)[O-])C=O
Canonical SMILES:
O=Cc1cc(Cl)c(cc1[N+](=O)[O-])Cl
InChI:
InChI=1S/C7H3Cl2NO3/c8-5-1-4(3-11)7(10(12)13)2-6(5)9/h1-3H
InChIKey:
UDZBIAFPVQJADQ-UHFFFAOYSA-N

Cite this record

CBID:816277 http://www.chembase.cn/molecule-816277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dichloro-2-nitrobenzaldehyde
IUPAC Traditional name
4,5-dichloro-2-nitrobenzaldehyde
Synonyms
4,5-DICHLORO-2-NITROBENZALDEHYDE
CAS Number
56990-04-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40405 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40405 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) 2.8338218  LogD (pH = 7.4) 2.8338218 
Log P 2.8338218  Molar Refractivity 48.5721 cm3
Polarizability 18.11327 Å3 Polar Surface Area 60.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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