5-Methyl-2,3-dihydro-1,3,4-oxadiazol-2-one
Basic information
- CAS
3069-67-8- Standard SMILES
Cc1n[nH]c(=O)o1- InChIKey
NNXROHRFMWHXNH-UHFFFAOYSA-N- Molecular formula
- C3H4N2O2
- Average molar mass
- 100.08 g/mol
- Monoisotopic mass
- 100.02727737
Names & identifiers
- Preferred name
- 5-Methyl-2,3-dihydro-1,3,4-oxadiazol-2-one
- IUPAC
- 5-methyl-3H-1,3,4-oxadiazol-2-one
- English name
- 5-Methyl-1,3,4-oxadiazol-2(3H)-one
- Molecular formula
- C3H4N2O2
- Molecular weight
- 100.08
Names & synonyms
5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-oneRefChem:536930822-140-95-Methyl-1,3,4-oxadiazol-2(3H)-one3069-67-85-methyl-1,3,4-oxadiazol-2-ol5-methyl-3H-1,3,4-oxadiazol-2-one5-methyl-1,3,4-oxadiazol-2(3H)oneMFCD15143213MFCD077794315-Methyl-3H-[1,3,4]oxadiazol-2-oneC3H4N2O2
Show more names
OxadiazoloneMethyl oxadiazolidone2-Methyl-1,3,4-Oxadiazol-5(4H)-One5-methyl-3H,2H-1,3,4-oxadiazol-2-one2,3-dihydro-5-Methyl-2-oxo-1,3,4-oxadiazole5-methyl-1,3,4-oxadiazol-2-ol(SALTDATA: FREE)
1,3,4-oxadiazol-2-ol, 5-methyl-AKOS0051742265-methyl-3H-[1.3.4]oxadiazol-2-one5-methyl-1,3,4-oxadiazol-2-(3H)-one5-Methyl-1,3,4-oxadiazol-2[3H]one1,3,4-Oxadiazol-2(3H)-one, 5-methyl-5-Methyl-[1,3,4]oxadiazol-2-ol5-Methyl-1,3,4
Database identifiers
- CAS
3069-67-8- PubChem CID
- 5323974
- DTXSID
DTXSID60415853- ChEMBL
CHEMBL504001- EC Number
- 822-140-9
- Nikkaji
- J902.307K
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 50.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Melting point
- 112 °C · 112 °C
- Boiling point
- 134 °C · 134 °C(Press: 14 Torr)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 6.34 · 6.34±0.70(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H332 (93.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Methyl-1,3,4-oxadiazol-2(3H)-one is an intermediate in the preparation of the insecticide pyrazinone. It is prepared by reacting acetylhydrazine with phosgene in a solvent at -20 to 20°C in the presence of a base to obtain the product.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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