CAS 81-86-7|CAS 21563-29-1|10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione|10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione|4-Bromo-1,8...

General Information

Structure

Molecular Formula

C₁₂H₅BrO₃

Molecular Mass

277.0703

Exact Mass

275.94220602

Charge

0

InChI

InChI=1S/C12H5BrO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H

InChIKey

DTUOTSLAFJCQHN-UHFFFAOYSA-N

Canonic Smiles

O=C1OC(=O)c2c3c1cccc3c(cc2)Br

Isomeric Smiles

c12ccc(c3cccc(c13)C(=O)OC2=O)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.180813

LogD (pH = 7.4)

3.180813

Log P

3.180813

Molar Refractivity

61.438

Polarizability

24.355145

Polar Surface Area

43.37

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 8-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 8-bromo-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione 10-bromo-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione

IUPAC name

10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 8-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 8-bromo-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione 10-bromo-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Synonyms

4-Bromo-1,8-naphthalic anhydride6-Bromo-1,3-dioxo-1H,3H-benzo[de]isochromene6-Bromo-1H,3H-benzo[de]isochromene-1,3-dione4-溴-1,8-萘二甲酸酐4-Bromo-1,8-naphthalic anhydride10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

EC Number

Registration numbers

Properties

Physical Property

Melting Point

217-219°C

217-219 °C(lit.)

Hydrophobicity(logP)

3.692

Product Information

Purity

95%

Empirical Formula (Hill Notation)

C12H5BrO3

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

324248

Packaging
5 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:45012