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90843-31-5 molecular structure
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1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one

ChemBase ID: 82740
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
O1c2ccc(cc2CC1)C(=O)C
Canonical SMILES:
CC(=O)c1ccc2c(c1)CCO2
InChI:
InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3
InChIKey:
MMVUJVASBDVNGJ-UHFFFAOYSA-N

Cite this record

CBID:82740 http://www.chembase.cn/molecule-82740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
IUPAC Traditional name
1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
Synonyms
1-(2,3-dihydrobenzo[b]furan-5-yl)ethan-1-one
1-(2,3-dihydrobenzofuran-5-yl)ethanone
5-Acetylcoumaran
5-Acetyl-2,3-dihydrobenzo[b]furan
1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
5-乙酰基-2,3-二氢苯并[b]呋喃
CAS Number
90843-31-5
EC Number
000-000-0
MDL Number
MFCD00068033
Beilstein Number
131198
PubChem SID
162069859
PubChem CID
145220

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.285748  H Acceptors
H Donor LogD (pH = 5.5) 1.4131106 
LogD (pH = 7.4) 1.4131106  Log P 1.4131106 
Molar Refractivity 46.2336 cm3 Polarizability 17.61132 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56 - 58°C expand Show data source
56-59°C expand Show data source
Boiling Point
120-121°C/15mm expand Show data source
Hydrophobicity(logP)
1.936 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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