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64186-22-7 molecular structure
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3-(5-iodofuran-2-yl)prop-2-enoic acid

ChemBase ID: 91931
Molecular Formular: C7H5IO3
Molecular Mass: 264.01727
Monoisotopic Mass: 263.92834202
SMILES and InChIs

SMILES:
o1c(ccc1/C=C/C(=O)O)I
Canonical SMILES:
OC(=O)/C=C/c1ccc(o1)I
InChI:
InChI=1S/C7H5IO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)
InChIKey:
QPFNTMHXPHLWHM-UHFFFAOYSA-N

Cite this record

CBID:91931 http://www.chembase.cn/molecule-91931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-iodofuran-2-yl)prop-2-enoic acid
(2E)-3-(5-iodofuran-2-yl)prop-2-enoic acid
IUPAC Traditional name
3-(5-iodofuran-2-yl)prop-2-enoic acid
(2E)-3-(5-iodofuran-2-yl)prop-2-enoic acid
Synonyms
(2E)-3-(5-Iodofur-2-yl)prop-2-enoic acid
2-[(E)-2-Carboxyethenyl]-5-iodofuran
2-[(E)-2-Carboxyvinyl]-5-iodofuran
(E)-3-(5-Iodofur-2-yl)acrylic acid 97%
3-(5-Iodo-furan-2-yl)-acrylic acid
CAS Number
64186-22-7
MDL Number
MFCD02180669
PubChem SID
162078629
PubChem CID
737181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.340221  H Acceptors
H Donor LogD (pH = 5.5) -0.7143684 
LogD (pH = 7.4) -1.2676263  Log P 2.3088243 
Molar Refractivity 47.1122 cm3 Polarizability 18.624735 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
145(dec.)°C expand Show data source
180 - 182°C expand Show data source
Hydrophobicity(logP)
2.538 expand Show data source
Storage Warning
Irritant 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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