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3465-61-0 molecular structure
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3-(5-phenylfuran-2-yl)propanoic acid

ChemBase ID: 13382
Molecular Formular: C13H12O3
Molecular Mass: 216.23258
Monoisotopic Mass: 216.07864424
SMILES and InChIs

SMILES:
c1cc(oc1c1ccccc1)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1ccc(o1)c1ccccc1
InChI:
InChI=1S/C13H12O3/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,14,15)
InChIKey:
JKBUDDSGMWGQDN-UHFFFAOYSA-N

Cite this record

CBID:13382 http://www.chembase.cn/molecule-13382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-phenylfuran-2-yl)propanoic acid
IUPAC Traditional name
3-(5-phenylfuran-2-yl)propanoic acid
Synonyms
3-(5-Phenyl-furan-2-yl)-propionic acid
3-(5-phenyl-2-furyl)propanoic acid
CAS Number
3465-61-0
MDL Number
MFCD02197860
PubChem SID
160976689
PubChem CID
593970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 593970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8110027  H Acceptors
H Donor LogD (pH = 5.5) 1.7578982 
LogD (pH = 7.4) -0.015831975  Log P 2.5271285 
Molar Refractivity 59.5252 cm3 Polarizability 24.176962 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
118 - 120°C expand Show data source
Hydrophobicity(logP)
3.177 expand Show data source
Storage Warning
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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