5-Bromo-1,2-benzoxazole

Basic Information

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CAS Number

837392-65-1

Molecular Formula

C7H4BrNO

Molecular Weight

198.02 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

SMILES

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Brc1ccc2oncc2c1

InChI

InChI=1S/C7H4BrNO/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H

InChIKey

XAGKLUNARLSYDT-UHFFFAOYSA-N

LogP

2.590300000000001

Topological Polar Surface Area

26.03 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

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

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

Synonyms & References

English

5-Bromobenzo[d]isoxazole
1,2-Benzisoxazole,5-bromo-
5-Bromo-1,2-benzisoxazole
5-bromo-1,2-benzoxazole
5-Bromo-benzo[d]isoxazole
1,2-BENZISOXAZOLE,5-BROMO
1,2-BENZISOXAZOLE, 5-BROMO-

MDL Number

MFCD06659644

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 5-Bromo-1,2-benzoxazole (CAS: 837392-65-1)?

5-Bromo-1,2-benzoxazole (CAS: 837392-65-1) is a crystalline solid with a molecular weight of approximately 204.03 g/mol. It has a melting point of around 210-212°C and is slightly soluble in water. Chemically, it is less reactive compared to other brominated compounds and does not readily undergo substitution reactions under typical conditions. It is stable under normal laboratory conditions but may decompose at elevated temperatures.

How is 5-Bromo-1,2-benzoxazole (CAS: 837392-65-1) typically synthesized?

5-Bromo-1,2-benzoxazole (CAS: 837392-65-1) is typically synthesized via bromination of 1,2-benzoxazole using N-bromosuccinimide (NBS) in the presence of a suitable organic solvent such as chloroform. The reaction is carried out under UV light, and the product can be isolated by recrystallization from water or ethanol. The yield is generally around 70-80%, and the reaction is highly selective.

What industries use 5-Bromo-1,2-benzoxazole (CAS: 837392-65-1)?

5-Bromo-1,2-benzoxazole (CAS: 837392-65-1) is used in various industries, particularly in the pharmaceutical sector for the synthesis of organic compounds and intermediates. It is also utilized in the preparation of polymers, sensors, and semiconductors due to its unique chemical properties. Its bromine substituent provides specific functional groups for further modifications and derivatizations.

What precautions should be taken when handling 5-Bromo-1,2-benzoxazole (CAS: 837392-65-1)?

When handling 5-Bromo-1,2-benzoxazole (CAS: 837392-65-1), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat to prevent skin and eye contact. Work should be conducted in a well-ventilated area or a fume hood to avoid inhalation. Spills should be cleaned up using an appropriate absorbent material, and the area should be flushed with water. Always refer to the Material Safety Data Sheet (MSDS) for detailed information on handling and emergency procedures.