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2845-85-4 molecular structure
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4-chlorobenzene-1,3-dicarboxylic acid

ChemBase ID: 35517
Molecular Formular: C8H5ClO4
Molecular Mass: 200.5759
Monoisotopic Mass: 199.98763632
SMILES and InChIs

SMILES:
c1(cc(C(=O)O)ccc1Cl)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C8H5ClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey:
APLYBKHRTXFIBT-UHFFFAOYSA-N

Cite this record

CBID:35517 http://www.chembase.cn/molecule-35517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chlorobenzene-1,3-dicarboxylic acid
IUPAC Traditional name
4-chlorobenzene-1,3-dicarboxylic acid
Synonyms
4-Chloroisophthalic acid
CAS Number
2845-85-4
MDL Number
MFCD12027303
PubChem SID
160998824
PubChem CID
349658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038291 external link Add to cart Please log in.
Data Source Data ID
PubChem 349658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8092453  H Acceptors
H Donor LogD (pH = 5.5) -2.1444771 
LogD (pH = 7.4) -4.704982  Log P 1.8924563 
Molar Refractivity 45.3752 cm3 Polarizability 17.072031 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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