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2136-79-0 molecular structure
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tetrachlorobenzene-1,4-dicarboxylic acid

ChemBase ID: 90023
Molecular Formular: C8H2Cl4O4
Molecular Mass: 303.91108
Monoisotopic Mass: 301.87071926
SMILES and InChIs

SMILES:
Clc1c(c(c(c(c1Cl)C(=O)O)Cl)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O
InChI:
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
InChIKey:
KZCBXHSWMMIEQU-UHFFFAOYSA-N

Cite this record

CBID:90023 http://www.chembase.cn/molecule-90023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrachlorobenzene-1,4-dicarboxylic acid
IUPAC Traditional name
tetrachlorobenzene-1,4-dicarboxylic acid
Synonyms
2,3,5,6-Tetrachlorobenzene-1,4-dicarboxylic acid
Tetrachloroterephthalic acid
CAS Number
2136-79-0
PubChem SID
162076878
PubChem CID
16493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5794 external link Add to cart Please log in.
Data Source Data ID
PubChem 16493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0450243  H Acceptors
H Donor LogD (pH = 5.5) -2.804857 
LogD (pH = 7.4) -3.3420608  Log P 3.7045903 
Molar Refractivity 59.7896 cm3 Polarizability 23.15827 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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