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147699-62-5 molecular structure
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4,5-dichlorobenzene-1,2-dicarboxamide

ChemBase ID: 149588
Molecular Formular: C8H6Cl2N2O2
Molecular Mass: 233.05144
Monoisotopic Mass: 231.9806328
SMILES and InChIs

SMILES:
c1c(c(cc(c1Cl)Cl)C(=O)N)C(=O)N
Canonical SMILES:
NC(=O)c1cc(Cl)c(cc1C(=O)N)Cl
InChI:
InChI=1S/C8H6Cl2N2O2/c9-5-1-3(7(11)13)4(8(12)14)2-6(5)10/h1-2H,(H2,11,13)(H2,12,14)
InChIKey:
KGIXKEAUEDTQOE-UHFFFAOYSA-N

Cite this record

CBID:149588 http://www.chembase.cn/molecule-149588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dichlorobenzene-1,2-dicarboxamide
IUPAC Traditional name
4,5-dichlorobenzene-1,2-dicarboxamide
Synonyms
4,5-Dichlorophthalamide
4,5-二氯酞酰胺
CAS Number
147699-62-5
MDL Number
MFCD00192012
PubChem SID
162243751
24866446
PubChem CID
688244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
422657 external link Add to cart Please log in.
Data Source Data ID
PubChem 688244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.771252  H Acceptors
H Donor LogD (pH = 5.5) 0.88261575 
LogD (pH = 7.4) 0.8826174  Log P 0.88261575 
Molar Refractivity 53.8244 cm3 Polarizability 19.979805 Å3
Polar Surface Area 86.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Linear Formula
Cl2C6H2-1,2-(CONH2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 422657 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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