4-Bromo-1-chloroisoquinoline

Basic Information

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CAS Number

66728-98-1

Molecular Formula

C9H5BrClN

Molecular Weight

242.5 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Physical State

White to Yellow Solid

SMILES

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C1=CC=C2C(=C1)C(=CN=C2Cl)Br

InChI

InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H

InChIKey

HRWILRGBDZGABZ-UHFFFAOYSA-N

LogP

3.6507000000000014

Topological Polar Surface Area

12.89 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

165

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

4-bromo-1 chloroisoquinoline
AKOS015851332
EN300-75914
1-chloro-4-bromoisoquinoline
AM20061431
AC-7098
DTXSID40332695
J-514540
MB01037
1-chloro-4-bromo-isoquinoline
SCHEMBL1396177
FT-0617703
CS-D1629
4-bromanyl-1-chloranyl-isoquinoline
SY003964
4-Bromo-1-chloroisoquinoline
Z1184885272
HRWILRGBDZGABZ-UHFFFAOYSA-N
A835536
DS-10523
66728-98-1
MFCD00234469
Isoquinoline, 4-bromo-1-chloro-
4-bromo-1-chloro-isoquinoline
1-Chloro-4-bromoisoquinoline
4-Brom-1-chlorisochinolin
4-bromo-1-chloroisoqionoline
Isoquinoline,4-bromo-1-chloro
4-Brom-1-chlor-isochinolin;
4-bromo-1-chloroisoquinoline;
4-bromo-1-chloroisoqionoline;

MDL Number

MFCD00234469

Customs Code

2933499090

FAQ

What are the physical and chemical properties of 4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1)?

4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1) is a crystalline solid with a molecular weight of approximately 261.04 g/mol. It has a low solubility in water but is more soluble in common organic solvents like dichloromethane and acetone. Chemically, it is relatively stable but can react with strong bases and acids. It has a characteristic melting point range of 140-142°C. It is used in various chemical processes and research due to its unique structural features.

How is 4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1) typically synthesized?

4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1) is typically synthesized via a multi-step process involving the bromination of 1-chloroisatin followed by a condensation reaction. The reaction is catalyzed by phosphorus oxychloride and proceeds with high selectivity, yielding a high percentage of the desired product. The process involves careful control of reaction conditions to ensure purity and yield.

What industries use 4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1)?

4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1) is primarily used in the pharmaceutical and chemical research industries. It serves as a key intermediate in the synthesis of various bioactive compounds and is also studied for its potential applications in organic electronics and materials science.

What precautions should be taken when handling 4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1)?

When handling 4-Bromo-1-chloroisoquinoline (CAS: 66728-98-1), it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. The substance should be handled in a well-ventilated area or under a fume hood due to its potential reactivity. Spills should be cleaned up promptly and reported to laboratory personnel. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.