8-Bromo-5-nitroisoquinoline

Basic Information

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CAS Number

252861-41-9

Molecular Formula

C9H5BrN2O2

Molecular Weight

253.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

386.9°C at 760 mmHg

Density

1.747

Flash Point

386.9 °C at 760 mmHg

SMILES

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C1=CC(=C2C=NC=CC2=C1[N+](=O)[O-])Br

InChI

InChI=1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H

InChIKey

BCQCHGICDSWPJK-UHFFFAOYSA-N

LogP

3.42870

Complexity

231

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

FT-0644126
8-Bromo-5-nitro-isoquinoline
DS-1614
MFCD08282783
DTXSID20593222
AMY1745
A817759
J-015911
252861-41-9
F52646
CS-W006848
SCHEMBL7106466
8-BROMO-5-NITROISOQUINOLINE
EN300-175766
AKOS005255175
8-Bromo-5-nitroisoquinoline
8-BROMO-5-NITRO-ISOQUINOLINE
8-bromanyl-5-nitro-isoquinoline
VQ10361
ST2419065
AB0023730
W4858
B80021
861B419

MDL Number

MFCD08282783

Customs Code

2933499090

FAQ

What are the physical and chemical properties of 8-Bromo-5-nitroisoquinoline (CAS: 252861-41-9)?

8-Bromo-5-nitroisoquinoline is a crystalline solid with a molecular weight of approximately 256.07 g/mol. It has a low solubility in water (0.17 g/100 mL at 20°C) but is more soluble in organic solvents like methanol and acetone. Chemically, it is highly reactive towards nucleophiles and can undergo substitution reactions. It does not pose a significant fire hazard but can produce toxic fumes when heated or reacted under certain conditions.

How is 8-Bromo-5-nitroisoquinoline (CAS: 252861-41-9) typically synthesized?

8-Bromo-5-nitroisoquinoline is typically synthesized via the nitration of 8-bromoisoquinoline followed by bromination of 5-nitroisoquinoline. This process often involves the use of concentrated nitric acid and sulfuric acid as the nitrating mixture, with careful control of temperature and concentration to achieve high selectivity and yield. Catalytic methods using metal complexes can also be employed for more controlled reactions.

What industries use 8-Bromo-5-nitroisoquinoline (CAS: 252861-41-9)?

8-Bromo-5-nitroisoquinoline finds application in pharmaceuticals, particularly in the development of potential drug candidates for various diseases. It is also used in the synthesis of organic semiconductors and as a reagent in polymer chemistry for the modification of functional groups. Its use in sensors, though less common, is also explored due to its chemical reactivity.

What precautions should be taken when handling 8-Bromo-5-nitroisoquinoline (CAS: 252861-41-9)?

Handling 8-Bromo-5-nitroisoquinoline requires caution due to its reactivity and potential to produce toxic fumes. Proper personal protective equipment (PPE) including gloves, goggles, and a lab coat should be worn. Work should be conducted in a well-ventilated fume hood. Spills should be cleaned up using absorbent materials and the area should be flushed with water. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.