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54022-97-8 molecular structure
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5-(3-fluorophenyl)furan-2-carboxylic acid

ChemBase ID: 93936
Molecular Formular: C11H7FO3
Molecular Mass: 206.1698832
Monoisotopic Mass: 206.0379223
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)c1cccc(c1)F
Canonical SMILES:
Fc1cccc(c1)c1ccc(o1)C(=O)O
InChI:
InChI=1S/C11H7FO3/c12-8-3-1-2-7(6-8)9-4-5-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey:
ZFRKHCKKEAQDIB-UHFFFAOYSA-N

Cite this record

CBID:93936 http://www.chembase.cn/molecule-93936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-fluorophenyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(3-fluorophenyl)furan-2-carboxylic acid
Synonyms
5-(3-Fluorophenyl)-2-furoic acid
CAS Number
54022-97-8
MDL Number
MFCD04039229
PubChem SID
162080591
PubChem CID
2782695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC11152 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1378944  H Acceptors
H Donor LogD (pH = 5.5) 0.06559508 
LogD (pH = 7.4) -1.0547395  Log P 2.4010038 
Molar Refractivity 50.9352 cm3 Polarizability 20.16252 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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