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7169-34-8 molecular structure
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2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 69604
Molecular Formular: C8H6O2
Molecular Mass: 134.13204
Monoisotopic Mass: 134.03677943
SMILES and InChIs

SMILES:
O1CC(=O)c2c1cccc2
Canonical SMILES:
O=C1COc2c1cccc2
InChI:
InChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKey:
MGKPCLNUSDGXGT-UHFFFAOYSA-N

Cite this record

CBID:69604 http://www.chembase.cn/molecule-69604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
3(2H)-benzofuranone
Synonyms
Benzofuran-3(2H)-one
2H-Benzofuran-3-one
2,3-Dihydrobenzofuran-3-one
3-Coumaranone
1-Benzofuran-3(2H)-one
Coumaran-3-one
Benzo[b]furan-3(2H)-one
3-Coumaranone
Benzofuran-3(2H)-one
2,3-dihydro-1-benzofuran-3-one
3-COUMARANONE
1-Benzofuran-3(2H)-one
香豆冉酮
3-氯杀鼠灵酮
3-苯并呋喃酮
CAS Number
7169-34-8
EC Number
000-000-0
MDL Number
MFCD00051810
Beilstein Number
115296
PubChem SID
24847642
162035330
PubChem CID
23556

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.16738  H Acceptors
H Donor LogD (pH = 5.5) 1.0736192 
LogD (pH = 7.4) 1.0061505  Log P 1.0745511 
Molar Refractivity 36.3649 cm3 Polarizability 14.010339 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
101-103 °C expand Show data source
96 - 98°C expand Show data source
97-102°C expand Show data source
97-103°C expand Show data source
Hydrophobicity(logP)
1.358 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Store under Argon/Keep Cold expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H6O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 12502 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 3-Coumaranone and its substituted analogues undergo Horner-Wadsworth-Emmons reaction with Diethyl cyanomethylphosphonate, A10218, in the presence of NaH, to give 3-(cyanomethyl)benzofurans, intermediates in a synthesis of antihyperglycemic agents: J. Med. Chem., 35, 1176 (1992).
  • • Condenses with aromatic aldehydes in the presence of alumina under mild conditions to give aurones, an important class of natural pigments: Tetrahedron Lett., 33, 5937 (1992):
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PATENTS

PATENTS

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INTERNET

INTERNET

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