4-Bromo-1(2H)-isoquinolinone

Basic Information

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CAS Number

3951-95-9

Molecular Formula

C9H6BrNO

Molecular Weight

224.06 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

Physical State

White to Yellow Solid

Boiling Point

408°C at 760 mmHg

Flash Point

200.5℃

SMILES

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C1=CC=C2C(=C1)C(=CNC2=O)Br

InChI

InChI=1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)

InChIKey

ZOPUFLIYIMVOGZ-UHFFFAOYSA-N

LogP

2.7029000000000005

Topological Polar Surface Area

33.120000000000005 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

237

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Synonyms & References

English

ZOPUFLIYIMVOGZ-UHFFFAOYSA-N
1(2H)-Isoquinolinone, 4-bromo-
CS-W020515
AM20051146
4-BROMOISOQUINOLIN-1-OL
4-Bromo-1(2H)-isoquinolone
FT-0600495
4-bromo-2H-isoquinolin-1-one;4-Bromo-1-hydroxyisoquinoline
EN300-113000
AKOS015898989
J-514823
4-bromo-1,2-dihydroisoquinolin-1-one
AC-28290
4-Bromo-1(2H)-isoquinolone, AldrichCPR
MFCD00234485
4-bromo-1-(2H)-isoquinolone
FS-2436
4-BroMo-isoquinolin-1-ol
PS-3968
4-Bromoisoquinolin-1(2H)-one
DS-0345
A824599
3951-95-9
BCP05766
MFCD08437036
SY018185
4-bromo-1-isoquinolinol
4-Bromo-1-hydroxyisoquinoline
NSC265341
SCHEMBL151493
4-bromo-2H-isoquinolin-1-one

MDL Number

MFCD08437036

Customs Code

2933790090

FAQ

What are the physical and chemical properties of 4-Bromo-1(2H)-isoquinolinone (CAS: 3951-95-9)?

4-Bromo-1(2H)-isoquinolinone (CAS: 3951-95-9) is a crystalline compound with a molecular weight of approximately 229.03 g/mol. It has a high solubility in organic solvents like dichloromethane and low solubility in water. It is moderately reactive towards nucleophiles and can undergo substitution reactions. It is stable under normal conditions but should be stored away from moisture and heat.

How is 4-Bromo-1(2H)-isoquinolinone (CAS: 3951-95-9) typically synthesized?

4-Bromo-1(2H)-isoquinolinone is typically synthesized by bromination of 1(2H)-isoquinolinone using N-bromosuccinimide (NBS) in the presence of a radical initiator like AIBN. The reaction is conducted in an inert atmosphere to prevent decomposition. The yield is generally high, and the product can be purified by recrystallization from organic solvents.

What industries use 4-Bromo-1(2H)-isoquinolinone (CAS: 3951-95-9)?

4-Bromo-1(2H)-isoquinolinone (CAS: 3951-95-9) is primarily used in the pharmaceutical industry for the synthesis of active pharmaceutical ingredients (APIs). It also finds applications in the production of organic semiconductors and as a precursor in polymer chemistry. Its unique properties make it valuable in research and development for various chemical applications.

What precautions should be taken when handling 4-Bromo-1(2H)-isoquinolinone (CAS: 3951-95-9)?

When handling 4-Bromo-1(2H)-isoquinolinone (CAS: 3951-95-9), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a cool, dry place away from moisture and heat. Fume hoods should be used during handling to minimize exposure. In case of spills, neutralize with water and dispose of according to local regulations. Always consult a safety data sheet (SDS) for detailed handling and disposal information.