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162103640 molecular structure
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4-[(2-fluorophenyl)methyl]oxane-4-carboxylic acid

ChemBase ID: 71567
Molecular Formular: C13H15FO3
Molecular Mass: 238.2548032
Monoisotopic Mass: 238.10052256
SMILES and InChIs

SMILES:
C1OCCC(C1)(C(=O)O)Cc1c(cccc1)F
Canonical SMILES:
OC(=O)C1(CCOCC1)Cc1ccccc1F
InChI:
InChI=1S/C13H15FO3/c14-11-4-2-1-3-10(11)9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
InChIKey:
REIIWSBGQGVJRI-UHFFFAOYSA-N

Cite this record

CBID:71567 http://www.chembase.cn/molecule-71567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-fluorophenyl)methyl]oxane-4-carboxylic acid
IUPAC Traditional name
4-[(2-fluorophenyl)methyl]oxane-4-carboxylic acid
Synonyms
4-(2-Fluorobenzyl)tetrahydro-2H-pyran-4-carboxylic acid
PubChem SID
162103640
PubChem CID
55131991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077188 external link Add to cart Please log in.
Data Source Data ID
PubChem 55131991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.159593  H Acceptors
H Donor LogD (pH = 5.5) 1.11775 
LogD (pH = 7.4) -0.5857898  Log P 2.4747488 
Molar Refractivity 60.8078 cm3 Polarizability 23.40853 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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