1,2,3-Benzotriazin-4(3H)-one

Basic Information

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CAS Number

90-16-4

Molecular Formula

C7H5N3O

Molecular Weight

147.14 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

Basic Physical Properties

Melting Point

216-218 °C

Boiling Point

282 ºC

Density

1.47

Flash Point

125 ºC

Solubility

Soluble in most organic solvents.

Refractive Index

1.5500 (estimate)

SMILES

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O=c1[nH]nnc2ccccc12

InChI

InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)

InChIKey

DMSSTTLDFWKBSX-UHFFFAOYSA-N

LogP

0.31809999999999966

Topological Polar Surface Area

58.64 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

202

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

1,2,3-Benzotriazin-4(3H)one
Benzo-1,2,3-triazin-4(3H)-one
BenzotriazinHone
4-Ketobenzo-1,2,3(3H)-triazine
3,4-Dihydro-4-oxo-1,2,3-benzotriazine
1,2,3-Benzotriazine-4(3H)-One
1,2,3-Benzotriazin-4(1H)-one
1,2,3-Benzotriazin-4(3H)-one
1H-1,2,3-benzotriazin-4-one
4-Ketobenztriazine
4-Ketobenzotriazine
4-Ketobenz-1,2,3-triazine
Benzazimidone
NSC 13563
NSC 20121
Benzazimide
1,2,3-Benzotriazin-4-ol
Benzoketotriazine
Benzo[d][1,2,3]triazin-4(3H)-one
USAF MA-2
3H-1,2,3-Benzotriazin-4-one
benzotriazinone
1,2,3-Benzotriazin-4-one
3,4-Dihydro-1,2,3-benzotriazin-4-one
1,2,3-Benzotriazine-4(
1,2,3-Benzotriazin-4(1H)-one (7CI, 9CI)
1,4-Dihydro-1,2,3-benzotriazin-4-one
1H-1,2,3-Benzotriazin-4-one
1H-Benzo[d][1,2,3]triazin-4-one

MDL Number

MFCD00052387

FAQ

What regulatory guidelines apply to 1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4)?

1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4) is subject to various regulatory guidelines. Under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), it is classified as a toxic chemical. In the European Union, it is regulated under REACH (Registration, Evaluation, Authorization and Restriction of Chemicals) and may require registration if the substance is produced or imported in quantities above one tonne per year. The U.S. Environmental Protection Agency (EPA) and the Food and Drug Administration (FDA) may also regulate its use based on specific applications such as pharmaceuticals or pesticides.

Are there alternatives to 1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4) in synthesis?

In synthesis, 1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4) can be partially replaced by other compounds such as 1,3,4-thiadiazole-2,5-dione or 1,2,4-triazole-3-one, depending on the specific reaction conditions. These alternatives offer similar properties but may have different reactivity and solubility characteristics, making them suitable for certain types of reactions.

What is the market or research trend for 1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4)?

The market for 1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4) is closely tied to its applications in pharmaceuticals, agrochemicals, and certain organic syntheses. Recent research trends indicate a growing focus on its use as a protecting group in organic chemistry. The compound is also being explored for its potential in metal catalyst systems. Demand is expected to remain stable, with minor fluctuations based on technological advancements and regulatory changes.

How should waste containing 1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4) be handled?

Waste containing 1,2,3-Benzotriazin-4(3H)-one (CAS: 90-16-4) should be collected in appropriate containers and stored in a cool, well-ventilated area. It should be disposed of through a professional waste disposal service that specializes in hazardous chemicals. Incineration is one method of disposal, but it should be conducted under controlled conditions to minimize environmental impact. Additionally, environmental protection measures should be taken to prevent contamination of soil and water sources.