1-Chloro-3-methylisoquinoline

Basic Information

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CAS Number

7115-16-4

Molecular Formula

C10H8ClN

Molecular Weight

177.63 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

Boiling Point

299.4℃ at 760 mmHg

SMILES

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CC1=CC2=CC=CC=C2C(=N1)Cl

InChI

InChI=1S/C10H8ClN/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H3

InChIKey

RWAHYDUCMPRQOP-UHFFFAOYSA-N

LogP

3.196620000000002

Topological Polar Surface Area

12.89 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

160

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H320 Causes eye irritation
Serious eye damage/eye irritation

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

Synonyms & References

English

1-Chloro-3-methyl-isoquinoline
SCHEMBL1536340
A19571
MFCD09261357
AS-37306
1-chloro-3-methylisoquinoline
DTXSID10348829
SB38413
FT-0692936
7115-16-4
isoquinoline, 1-chloro-3-methyl-
CS-0172179
EN300-128318
InChI=1/C10H8ClN/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h2-6H,1H
AKOS010669630
F2199-0006
Isoquinoline,1-chloro-3-methyl-
1-Chlor-3-methyl-isochinolin
isoquinoline,1-chloro-3-methyl

MDL Number

MFCD09261357

Customs Code

2933499090

FAQ

What are the physical and chemical properties of 1-Chloro-3-methylisoquinoline (CAS: 7115-16-4)?

1-Chloro-3-methylisoquinoline (CAS: 7115-16-4) is a crystalline compound with a molecular weight of approximately 172.6 g/mol. It has a solubility in water of 0.01 g/100 mL. The compound is moderately reactive, particularly with nucleophiles. It is poorly soluble in water but soluble in organic solvents like ethanol and chloroform.

How is 1-Chloro-3-methylisoquinoline (CAS: 7115-16-4) typically synthesized?

1-Chloro-3-methylisoquinoline (CAS: 7115-16-4) can be synthesized via the chlorination of 3-methylisoquinoline using thionyl chloride as the chlorinating agent. This method provides good selectivity and yield. Alternatively, it can be prepared from 1-methylisoquinoline via a chlorination reaction with a Lewis acid such as aluminum chloride.

What industries use 1-Chloro-3-methylisoquinoline (CAS: 7115-16-4)?

1-Chloro-3-methylisoquinoline (CAS: 7115-16-4) is primarily used in the pharmaceutical industry for the synthesis of certain medicinal compounds. It is also of interest in the chemical industry for its potential applications in the development of new polymers and as a precursor in organic synthesis.

What precautions should be taken when handling 1-Chloro-3-methylisoquinoline (CAS: 7115-16-4)?

When handling 1-Chloro-3-methylisoquinoline (CAS: 7115-16-4), it is important to use proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up carefully using appropriate absorbents, and the material safety data sheet (MSDS) should be consulted for detailed handling instructions.