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1566-06-9 molecular structure
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7-(4-fluorophenyl)-4,7-dioxoheptanoic acid

ChemBase ID: 13119
Molecular Formular: C13H13FO4
Molecular Mass: 252.2383232
Monoisotopic Mass: 252.07978712
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CCC(=O)CCC(=O)O)F
Canonical SMILES:
O=C(c1ccc(cc1)F)CCC(=O)CCC(=O)O
InChI:
InChI=1S/C13H13FO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)
InChIKey:
KMZDIGSNWYUHIH-UHFFFAOYSA-N

Cite this record

CBID:13119 http://www.chembase.cn/molecule-13119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(4-fluorophenyl)-4,7-dioxoheptanoic acid
IUPAC Traditional name
7-(4-fluorophenyl)-4,7-dioxoheptanoic acid
Synonyms
7-(4-Fluoro-phenyl)-4,7-dioxo-heptanoic acid
CAS Number
1566-06-9
MDL Number
MFCD03119616
PubChem SID
160976426
PubChem CID
1989460

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1989460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.744065  H Acceptors
H Donor LogD (pH = 5.5) -0.10328615 
LogD (pH = 7.4) -1.6342337  Log P 1.6529462 
Molar Refractivity 62.0149 cm3 Polarizability 23.631271 Å3
Polar Surface Area 71.44 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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