7-Bromo-1,3-benzoxazol-2(3H)-one

Basic Information

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CAS Number

871367-14-5

Molecular Formula

C7H4BrNO2

Molecular Weight

214.02 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

SMILES

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Brc1cccc2[nH]c(=O)oc12

InChI

InChI=1S/C7H4BrNO2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)

InChIKey

LHTQHBZJSVUNBG-UHFFFAOYSA-N

LogP

1.8835999999999997

Topological Polar Surface Area

46.0 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

185

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

7-Bromobenzo[d]oxazol-2(3H)-one
7-bromo-3H-1,3-benzoxazol-2-one
7-Bromo-3H-benzooxazol-2-one
2(3H)-BENZOXAZOLONE, 7-BROMO-
7-Bromobenzoxazol-2(3H)-one
LHTQHBZJSVUNBG-UHFFFAOYSA-N
7-Bromo-2-hydroxybenzo[d]oxazole
3760AC
7-bromo-1,3-benzoxazol-2(3H)-one
SY077887
AB0072794
ST24029906
7-bromo-2,3-dihydro-1,3-benzoxazol-2-one

MDL Number

MFCD11111731

FAQ

What are the physical and chemical properties of 7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5)?

7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5) is a white crystalline solid with a molecular weight of approximately 224.03 g/mol. It is slightly soluble in water but more soluble in organic solvents like acetonitrile. The compound is known for its moderate reactivity, particularly in nucleophilic substitution reactions. It has a pKa of about 7.5, indicating moderate basicity under physiological conditions.

How is 7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5) typically synthesized?

7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5) is typically synthesized via the bromination of 1,3-benzoxazol-2(3H)-one followed by a halogenation step. Common methods include the use of bromine in the presence of a suitable base like sodium hydride. The reaction yields a high percentage of the desired brominated compound with good selectivity.

What industries use 7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5)?

7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5) is primarily used in the pharmaceutical industry for the synthesis of bioactive compounds. It also has applications in the development of sensors, due to its ability to serve as a useful chromophore in various analytical methods. Additionally, it is explored in the field of organic electronics for its potential use in organic semiconductors.

What precautions should be taken when handling 7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5)?

When handling 7-Bromo-1,3-benzoxazol-2(3H)-one (CAS: 871367-14-5), it is important to use appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Ensure the use of a fume hood to minimize inhalation risks. Spills should be cleaned up using appropriate absorbents and disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed handling and disposal information.