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198707-57-2 molecular structure
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3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid

ChemBase ID: 10506
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc2c(OCC2)cc1)O
Canonical SMILES:
OC(=O)/C=C/c1ccc2c(c1)CCO2
InChI:
InChI=1S/C11H10O3/c12-11(13)4-2-8-1-3-10-9(7-8)5-6-14-10/h1-4,7H,5-6H2,(H,12,13)/b4-2+
InChIKey:
KNKNRFWCOVWKHJ-DUXPYHPUSA-N

Cite this record

CBID:10506 http://www.chembase.cn/molecule-10506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
(2E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
IUPAC Traditional name
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
(2E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
Synonyms
(2E)-3-(2,3-Dihydrobenzo[b]furan-5-yl)prop-2-enoic acid
(2E)-3-(2,3-Dihydro-1-benzofuran-5-yl)prop-2-enoic acid
(E)-3-(2,3-Dihydrobenzo[b]furan-5-yl)acrylic acid
3-(2,3-Dihydro-1-benzofuran-5-yl)acrylic acid
(2E)-3-(2,3-dihydro-1-benzofuran-5-yl)acrylic acid
CAS Number
198707-57-2
203505-84-4
MDL Number
MFCD03002828
PubChem SID
160973813
PubChem CID
5706572

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0573816  H Acceptors
H Donor LogD (pH = 5.5) 0.56382936 
LogD (pH = 7.4) -1.1069345  Log P 2.0183034 
Molar Refractivity 52.8327 cm3 Polarizability 19.75143 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167 - 169 °C expand Show data source
170-173°C expand Show data source
175 - 177°C expand Show data source
Hydrophobicity(logP)
2.143 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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