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632-58-6 molecular structure
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tetrachlorobenzene-1,2-dicarboxylic acid

ChemBase ID: 287501
Molecular Formular: C8H2Cl4O4
Molecular Mass: 303.91108
Monoisotopic Mass: 301.87071926
SMILES and InChIs

SMILES:
OC(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
Canonical SMILES:
OC(=O)c1c(C(=O)O)c(Cl)c(c(c1Cl)Cl)Cl
InChI:
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
InChIKey:
WZHHYIOUKQNLQM-UHFFFAOYSA-N

Cite this record

CBID:287501 http://www.chembase.cn/molecule-287501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrachlorobenzene-1,2-dicarboxylic acid
IUPAC Traditional name
tetrachlorophthalic acid
Synonyms
3,4,5,6-Tetrachlorophthalic acid
CAS Number
632-58-6
MDL Number
MFCD00053309
PubChem SID
180673032
PubChem CID
12442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6583408  H Acceptors
H Donor LogD (pH = 5.5) -0.9313509 
LogD (pH = 7.4) -2.8267822  Log P 3.7045903 
Molar Refractivity 59.7896 cm3 Polarizability 23.161812 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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