1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one

Basic Information

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CAS Number

4231-68-9

Molecular Formula

C8H7N3O

Molecular Weight

161.16 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

277-280

Boiling Point

392.2°C at 760 mmHg

SMILES

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C1=CC=C(C=C1)N2C=NC(=O)N2

InChI

InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)

InChIKey

QCDMYEHBRNFUQG-UHFFFAOYSA-N

LogP

0.5605999999999998

Topological Polar Surface Area

50.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

208

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

1-phenyl-1,2,4-triazol-3-ol
3-Hydroxy-1-phenyl-1,2,4-triazole
1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one
CS-0156119
3-hydroxy-1-phenyl-1,2,4-lH-triazole
DTXSID20195129
HMS1364A13
1-Phenyl-1H-1,2,4-triazol-3(2H)-one
SCHEMBL4857635
AKOS005069559
WY9UJ56XWK
4231-68-9
3-hydroxy-1-phenyl-1,2,4-1H-triazole
QCDMYEHBRNFUQG-UHFFFAOYSA-N
1-Phenyl-3-Hydroxy-1,2,4-triazole
Bionet2_000013
CHEBI:38965
AKOS015915080
1-phenyl-1H-1,2,4-triazol-3-ol
12C-058
SCHEMBL9299526
CHEBI:38966
1-phenyl-3-hydroxy-1,2,4-triazole, AldrichCPR
2-phenyl-1H-1,2,4-triazol-5-one
EINECS 224-187-5
1,2-Dihydro-1-phenyl-3H-1,2,4-triazol-3-one
3H-1,2,4-Triazol-3-one, 1,2-dihydro-1-phenyl-
MFCD00138713
FT-0659299
1,2-2H-1-Phenyl-3H-1,2,4-Triazol-3-One
3-Hydroxy-1-phenyl-1H-[1,2,4]TRIAZOLE

MDL Number

MFCD00138713

Customs Code

2933990090

FAQ

What regulatory guidelines apply to 1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9)?

1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9) falls under the category of chemical substances regulated by the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), REACH regulations in the EU, and FDA/EPA guidelines in the USA. Producers and users must ensure compliance with these guidelines for labeling, storage, and disposal to prevent hazards to human health and the environment.

Are there alternatives to 1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9) in synthesis?

There are several alternatives that can be used in the synthesis of 1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9), including other triazole derivatives like 1-Phenyl-1,2,4-triazole. These can be synthesized using different reagents such as phenyl isocyanate or phenyl isothiocyanate. These alternatives can provide similar structural features while allowing for adjustments in the synthetic pathway.

What is the market or research trend for 1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9)?

The market for 1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9) has shown steady growth due to its application in pharmaceuticals and agrochemicals. Research trends focus on its use as an intermediate in drug synthesis, particularly for antifungal and antiviral compounds. Additionally, there is increasing interest in its use in polymer chemistry as a crosslinking agent.

How should waste containing 1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9) be handled?

Waste containing 1-Phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one (CAS: 4231-68-9) should be collected in appropriate containers and stored separately to prevent contamination. Incineration is a common disposal method, but specialized waste management services should be used for handling hazardous waste. Environmental precautions include ensuring no release into water systems and proper documentation of waste disposal for regulatory compliance.