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13550-88-4 molecular structure
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2,4-dichloro-3,5-dinitrobenzamide

ChemBase ID: 108381
Molecular Formular: C7H3Cl2N3O5
Molecular Mass: 280.02182
Monoisotopic Mass: 278.94497557
SMILES and InChIs

SMILES:
NC(=O)c1c(Cl)c(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(C(=O)N)c(c(c1Cl)[N+](=O)[O-])Cl
InChI:
InChI=1S/C7H3Cl2N3O5/c8-4-2(7(10)13)1-3(11(14)15)5(9)6(4)12(16)17/h1H,(H2,10,13)
InChIKey:
UBMOQSTZFCSCEV-UHFFFAOYSA-N

Cite this record

CBID:108381 http://www.chembase.cn/molecule-108381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-3,5-dinitrobenzamide
IUPAC Traditional name
2,4-dichloro-3,5-dinitrobenzamide
Synonyms
2,4-DICHLORO-3,5-DINITROBENZAMIDE
CAS Number
13550-88-4
PubChem SID
162094302
PubChem CID
96425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207157 external link Add to cart Please log in.
Data Source Data ID
PubChem 96425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.445337  H Acceptors
H Donor LogD (pH = 5.5) 1.9119443 
LogD (pH = 7.4) 1.9119787  Log P 1.9119438 
Molar Refractivity 59.395397 cm3 Polarizability 21.315615 Å3
Polar Surface Area 134.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207157 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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