CAS 7169-34-8|2,3-dihydro-1-benzofuran-3-one|1-Benzofuran-3(2H)-one|3(2H)-benzofuranone|1-Benzofuran-3(2H)-one|Coumaran-3-one|Benzo[b]furan-3(2H)-one|3-氯杀鼠灵酮|Benzofuran-3(2H)-one|3-苯并呋喃酮|3...

General Information

Structure

Molecular Formula

C₈H₆O₂

Molecular Mass

134.13204

Exact Mass

134.03677943

Charge

InChI

InChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2

InChIKey

MGKPCLNUSDGXGT-UHFFFAOYSA-N

Canonic Smiles

O=C1COc2c1cccc2

Isomeric Smiles

O1CC(=O)c2c1cccc2

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

Polarizability

14.010339

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2,3-dihydro-1-benzofuran-3-one

Synonyms

1-Benzofuran-3(2H)-one1-Benzofuran-3(2H)-oneCoumaran-3-oneBenzo[b]furan-3(2H)-one3-氯杀鼠灵酮Benzofuran-3(2H)-one3-苯并呋喃酮3-Coumaranone2,3-dihydro-1-benzofuran-3-oneBenzofuran-3(2H)-one3-Coumaranone2,3-Dihydrobenzofuran-3-one2H-Benzofuran-3-one香豆冉酮3-COUMARANONE

IUPAC Traditional name

3(2H)-benzofuranone

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

Beilstein Number

EC Number

PubChem CID

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant/Light Sensitive/Store under Argon/Keep Cold

Light Sensitive

TSCA Listed

false

否

German water hazard class

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

12502

Packaging
1, 5 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• 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):

• 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).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

2,3-dihydro-1-benzofuran-3-one

Synonyms

IUPAC Traditional name

3(2H)-benzofuranone

Registration numbers

PubChem SID

CAS Number

MDL Number

Beilstein Number

EC Number

PubChem CID

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant/Light Sensitive/Store under Argon/Keep Cold

Light Sensitive

TSCA Listed

false

否

German water hazard class

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Molecule Details

Sigma Aldrich

12502

Packaging
1, 5 g in glass bottle

References

PubChem Literature

From Data Sources

• 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):

Bioactivity

PubChem BioAssay

Molecule

ID:69604