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353761-02-1 molecular structure
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5-(2-fluorophenyl)furan-2-carboxylic acid

ChemBase ID: 11281
Molecular Formular: C11H7FO3
Molecular Mass: 206.1698832
Monoisotopic Mass: 206.0379223
SMILES and InChIs

SMILES:
c1cc(oc1c1c(cccc1)F)C(=O)O
Canonical SMILES:
Fc1ccccc1c1ccc(o1)C(=O)O
InChI:
InChI=1S/C11H7FO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey:
GRMHOKHCKXBRIB-UHFFFAOYSA-N

Cite this record

CBID:11281 http://www.chembase.cn/molecule-11281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-fluorophenyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(2-fluorophenyl)furan-2-carboxylic acid
Synonyms
5-(2-fluorophenyl)furan-2-carboxylic acid
5-(2-Fluoro-phenyl)-furan-2-carboxylic acid
5-(2-Fluorophenyl)-2-furoic acid
CAS Number
353761-02-1
MDL Number
MFCD02221394
PubChem SID
160974588
PubChem CID
736322

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1267228  H Acceptors
H Donor LogD (pH = 5.5) 0.05519134 
LogD (pH = 7.4) -1.0564648  Log P 2.4010038 
Molar Refractivity 50.9352 cm3 Polarizability 20.167007 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173 - 175°C expand Show data source
Hydrophobicity(logP)
3.322 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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