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15832-09-4 molecular structure
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6-methoxy-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 59180
Molecular Formular: C9H8O3
Molecular Mass: 164.15802
Monoisotopic Mass: 164.04734412
SMILES and InChIs

SMILES:
c1c(cc2c(c1)C(=O)CO2)OC
Canonical SMILES:
COc1ccc2c(c1)OCC2=O
InChI:
InChI=1S/C9H8O3/c1-11-6-2-3-7-8(10)5-12-9(7)4-6/h2-4H,5H2,1H3
InChIKey:
BLLMRPOVMOPQKC-UHFFFAOYSA-N

Cite this record

CBID:59180 http://www.chembase.cn/molecule-59180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
6-methoxy-2H-1-benzofuran-3-one
Synonyms
6-methoxy-2,3-dihydro-1-benzofuran-3-one
6-Methoxy-1-benzofuran-3(2H)-one
6-Methoxy-3(2H)-benzofuranone
CAS Number
15832-09-4
MDL Number
MFCD02257681
PubChem SID
162063943
PubChem CID
585368

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.339866  H Acceptors
H Donor LogD (pH = 5.5) 0.9162532 
LogD (pH = 7.4) 0.8697312  Log P 0.91687983 
Molar Refractivity 42.8281 cm3 Polarizability 16.546019 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
1.386 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
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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