5-Bromo-1-isoindolinone

Basic Information

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CAS Number

552330-86-6

Molecular Formula

C8H6BrNO

Molecular Weight

212.05 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

Physical State

White to Yellow Solid

Boiling Point

448.4°C at 760 mmHg

Density

1.666

Flash Point

224.965°C

Refractive Index

1.625

SMILES

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C1C2=C(C=CC(=C2)Br)C(=O)N1

InChI

InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)

InChIKey

WJNKJYJCWXMBNV-UHFFFAOYSA-N

LogP

1.6925000000000001

Topological Polar Surface Area

29.1 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

183

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

5-Bromo-2,3-dihydroisoindol-1-one
MFCD09701292
1H-ISOINDOL-1-ONE, 5-BROMO-2,3-DIHYDRO-
5-BROMO-1-ISOINDOLINONE
5-bromoisoindolinone
Z1269136562
J-516871
AM20040704
AC-28867
WJNKJYJCWXMBNV-UHFFFAOYSA-N
5-bromo-2,3-dihydro-1H-isoindol-1-one
PB29649
5-BROMO-2,3-DIHYDRO-ISOINDOL-1-ONE
B5328
5-bromo-2,3-dihydro-1H-isoindole-1-one
5-Bromo-1-isoindolinone,96%
EN300-115702
5-bromoisoindolin-1-one
CS-D1613
SCHEMBL275805
552330-86-6
SS-6037
AKOS015835991
SY024144
HY-34097
DTXSID70626852
BCP26824
FT-0647177
5-bromoisoindolin-1-one, AldrichCPR
5-bromo-1-oxo-isoindoline
A7996

MDL Number

MFCD09701292

Customs Code

2933790090

FAQ

What are the physical and chemical properties of 5-Bromo-1-isoindolinone (CAS: 552330-86-6)?

5-Bromo-1-isoindolinone (CAS: 552330-86-6) is a crystalline compound with a molecular weight of approximately 221.02 g/mol. It has a melting point of around 148-149°C and is sparingly soluble in water but more soluble in organic solvents like ethanol and acetone. This compound exhibits moderate reactivity, particularly towards nucleophilic substitutions and electrophilic additions. Care should be taken to handle it under an inert atmosphere to avoid decomposition.

How is 5-Bromo-1-isoindolinone (CAS: 552330-86-6) typically synthesized?

5-Bromo-1-isoindolinone (CAS: 552330-86-6) is commonly synthesized via the bromination of 1-isoindolinone using bromine in the presence of a suitable solvent such as dichloromethane. The reaction is performed under an inert atmosphere to prevent side reactions, and the yield is typically around 70-80%. The product is isolated by recrystallization from the appropriate solvent.

What industries use 5-Bromo-1-isoindolinone (CAS: 552330-86-6)?

5-Bromo-1-isoindolinone (CAS: 552330-86-6) is primarily used in the pharmaceutical and chemical industries. It serves as a precursor in the synthesis of various pharmaceutical compounds, particularly in the development of new drugs. Additionally, it is utilized in the production of certain dyes and as an intermediate in the preparation of other organic compounds.

What precautions should be taken when handling 5-Bromo-1-isoindolinone (CAS: 552330-86-6)?

When handling 5-Bromo-1-isoindolinone (CAS: 552330-86-6), it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be used in a well-ventilated area or under a fume hood to minimize exposure. Spills should be cleaned up immediately using appropriate absorbent materials, and the area should be thoroughly rinsed. Safety data sheets (SDS) should be consulted for specific handling and disposal instructions.