CAS 18442-22-3|7-bromo-2,3-dihydro-1-benzopyran-4-one|7-Bromochroman-4-one|7-bromo-3,4-dihydro-2H-1-benzopyran-4-one|7-bromo-2,3-dihydro-4H-chromen-4-one|7-bromo-3,4-dihydro-2H-1-benzopyran-4-one

General Information

Structure

Molecular Formula

C₉H₇BrO₂

Molecular Mass

227.05468

Exact Mass

225.96294146

Charge

InChI

InChI=1S/C9H7BrO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2

InChIKey

DMEAYYYHWLCPCD-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)OCCC2=O

Isomeric Smiles

C1CC(=O)c2ccc(cc2O1)Br

Calculated Properties

JChem

Acid pKa

14.370454

H Acceptors

H Donor

LogD (pH = 5.5)

2.0803165

LogD (pH = 7.4)

2.0803163

Log P

2.0803165

Molar Refractivity

48.6871

Polarizability

18.729277

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

7-bromo-2,3-dihydro-1-benzopyran-4-one

Synonyms

7-Bromochroman-4-one7-bromo-2,3-dihydro-4H-chromen-4-one7-bromo-3,4-dihydro-2H-1-benzopyran-4-one

IUPAC name

7-bromo-3,4-dihydro-2H-1-benzopyran-4-one

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• CAS Number

• MDL Number

Properties

• Safety Information

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:67898