CAS 13195-50-1|2-Bromo-5-nitrothiophene|2-bromo-5-nitrothiophene|2-bromo-5-nitrothiophene|2-Bromo-5-nitrothiophene|2-溴-5-硝基噻吩

General Information

Structure

Molecular Formula

C₄H₂BrNO₂S

Molecular Mass

208.03318

Exact Mass

206.89896131

Charge

InChI

InChI=1S/C4H2BrNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H

InChIKey

ZPNFMDYBAQDFDY-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(s1)Br

Isomeric Smiles

[N+](=O)(c1ccc(s1)Br)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7944164

LogD (pH = 7.4)

2.7944164

Log P

2.7944164

Molar Refractivity

35.4269

Polarizability

14.1662655

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-Bromo-5-nitrothiophene2-Bromo-5-nitrothiophene2-溴-5-硝基噻吩

IUPAC name

2-bromo-5-nitrothiophene

IUPAC Traditional name

2-bromo-5-nitrothiophene

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

EC Number

Beilstein Number

Registration numbers

Properties

Product Information

Purity

97%

95%

Empirical Formula (Hill Notation)

C4H2BrNO2S

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

544531

Packaging
1, 5 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• For a review of vicarious nucleophilic substitution in heterocyclic compounds, see: Synthesis, 103 (1991).

• Undergoes vicarious nucleophilic substitution of hydrogen at the 4-position; e.g., with chloromethyl phenyl sulfone and base, 2-bromo-5-nitro-4-(phenylsulfonylmethyl)thiophene is formed in 92% yield: Tetrahedron, 51, 8339 (1995). For an analogous example and reaction scheme, see 2-Nitrothiophene, A17464.

References

Bioactivity

PubChem BioAssay

Bioactivity