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1583-66-0 molecular structure
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5-fluorobenzene-1,3-dicarboxylic acid

ChemBase ID: 180216
Molecular Formular: C8H5FO4
Molecular Mass: 184.1213032
Monoisotopic Mass: 184.01718686
SMILES and InChIs

SMILES:
c1(C(=O)O)cc(C(=O)O)cc(c1)F
Canonical SMILES:
Fc1cc(cc(c1)C(=O)O)C(=O)O
InChI:
InChI=1S/C8H5FO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey:
AUIOTTUHAZONIC-UHFFFAOYSA-N

Cite this record

CBID:180216 http://www.chembase.cn/molecule-180216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluorobenzene-1,3-dicarboxylic acid
IUPAC Traditional name
5-fluorobenzene-1,3-dicarboxylic acid
Synonyms
5-Fluoroisophthalic acid
CAS Number
1583-66-0
PubChem SID
164236126
PubChem CID
327395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB38295 external link Add to cart
PubChem 327395 external link
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 327395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2292902  H Acceptors
H Donor LogD (pH = 5.5) -2.2732308 
LogD (pH = 7.4) -5.166629  Log P 1.4311136 
Molar Refractivity 40.7868 cm3 Polarizability 14.917753 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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