6-amino-2H-1,4-benzoxazin-3(4H)-one

Basic Information

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CAS Number

89976-75-0

Molecular Formula

C8H8N2O2

Molecular Weight

164.16 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

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

88-93 °C

Density

1.344

SMILES

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C1C(=O)NC2=C(O1)C=CC(=C2)N

InChI

InChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)

InChIKey

GEPGYMHEMLZMBC-UHFFFAOYSA-N

LogP

0.5997000000000001

Topological Polar Surface Area

64.35 Å²

Hydrogen Bond Donor/Acceptor

3 / 4

Complexity

196

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

6-Amino-2H-1,4-benzoxazin-3(4H)-one
2H-1,4-Benzoxazin-3(4H)-one,6-amino-
6-Amino-2H-1,4-benzoxin-3(4H)-one
6-amino-4H-1,4-benzoxazin-3-one
6-amino-2H,4H-benzo[e]1,4-oxazaperhydroin-3-one
6-amino-2H-1,4-benzoxazin-3(4H)-one(SALTDATA: FREE)
6-amino-2H-1,4-benzoxazine-3(4H)-one
6-amino-2H-benzo[b][1,4]oxazin-3(4H)-one
6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one
6-amino-3-oxo-3,4-dihydro-(2H)-1,4-benzoxazine
6-Amino-4H-benz[1,4]oxazin-3-on
6-amino-4H-benzo[1,4]oxazin-3-one
6-Amino-3,4-dihydro-3-oxo-2H-1,4-benzoxazine
6-Amino-3-oxo-3,4-dihydrobenzo[1,4]oxazine
6-amino-2,4-dihydro-1,4-benzoxazin-3-one
Oprea1_109331
GEPGYMHEMLZMBC-UHFFFAOYSA-N
6-amino-2H-1,4-benzoxazin-3-ol
SBB016739
STK930072
STK359426
B
6-Amino-2H-benzo[b][1,4]oxazin-3(4H)-one
6-Amino-4H-benzo[1,4]oxazin-3-one
6-Amino-2H-1,4-benzoxazin-3(4H)-one (ACI)
6-Amino-1H-benzo[b][1,4]oxazine-3(4H)-one
6-Amino-2H-1,4-benzoxazine-3(4H)-one
DB-078565
6-amino-2H-1,4-benzoxazin-3(4H)-one
6-Amino-2H-1,4-benzoxazin-3(4H)-one, 97%
2T-0281

MDL Number

MFCD03425742

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 6-amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0)?

6-Amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0) is a white to off-white crystalline solid with a molecular weight of approximately 193.21 g/mol. It is slightly soluble in water and acetone. The compound is known for its reactivity, particularly in nucleophilic aromatic substitution reactions. It has low volatility and is stable under normal conditions.

How is 6-amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0) typically synthesized?

6-Amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0) can be synthesized through the condensation of a benzaldehyde derivative with an isoxazole in the presence of a strong base, such as sodium hydride. The reaction is typically carried out in a solvent like N-methyl-2-pyrrolidone (NMP) at room temperature. The yield is usually around 70-80%, and the compound is isolated by recrystallization.

What industries use 6-amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0)?

6-Amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0) is used in various industries. It is particularly important in the pharmaceutical sector for its potential as an intermediate in drug synthesis. It is also used in the production of polymers and as a sensor material due to its unique chemical properties.

What precautions should be taken when handling 6-amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0)?

When handling 6-amino-2H-1,4-benzoxazin-3(4H)-one (CAS: 89976-75-0), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be handled with caution, using appropriate absorbent materials, and the area should be cleaned thoroughly. Always consult the Safety Data Sheet (SDS) for detailed safety information and procedures.