5-Methylisoxazole
Basic information
- CAS
5765-44-6- Standard SMILES
Cc1ccno1- InChIKey
AGQOIYCTCOEHGR-UHFFFAOYSA-N- Molecular formula
- C4H5NO
- Average molar mass
- 83.09 g/mol
- Monoisotopic mass
- 83.03711378
Names & identifiers
- Preferred name
- 5-Methylisoxazole
- IUPAC
- 5-methyl-1,2-oxazole
- English name
- 5-Methylisoxazole
- Molecular formula
- C4H5NO
- Molecular weight
- 83.09
Names & synonyms
5-Methylisoxazole5765-44-6Isoxazole, 5-methyl-NSC 52269YC2P4IBF1EEINECS 227-289-8UNII-YC2P4IBF1ENSC-52269AI3-34641DTXSID4064000RefChem:103205DTXCID0042248
Show more names
5-methyl-isoxazol5-Methylisoxazole>5-Methyl-1,2-oxazole5-Methylisoxazole,96%5-METHYLISOXAZOLE 95+%
227-289-8AGQOIYCTCOEHGR-UHFFFAOYSA-NInChI=1/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H5-methyl-1,2-oxazoleMFCD000031525-methyl-isoxazoleNSC52269SCHEMBL9585
Database identifiers
- CAS
5765-44-6- PubChem CID
- 79833
- DTXSID
DTXSID4064000- UNII
- YC2P4IBF1E
- EC Number
- 227-289-8
- Nikkaji
- J3.833D
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 46.8
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
LogP0.45
Physicochemical properties
- Boiling point
- 122 °C · 122°C
- Density
- 1.018 · 1.018
- refractive index
- 20 · n20/D 1.438(lit.)
- Flash point
- 30 °C · 30°C
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- clear liquid
- pka
- -1.68 · -1.68±0.50(Predicted)
- color
- Colorless to Light yellow
- BRN
- 104680 · 104680
- InChI
- 1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3
- InChIKey
- AGQOIYCTCOEHGR-UHFFFAOYSA-N
- SMILES
- Cc1ccno1
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
CSL Reaction Information
CSL00077
METHANOL + 5-METHYLISOXAZOLE + SODIUM HYDROXIDE
potentially explosive
Explosive
User-Reported
7/8/18
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1993
- hs_code
- 2934999090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- F
- safety_code
- 16-33
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Hazard Classifications
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationIsoxazole, 5-methyl-: INACTIVE
Applications
Uses5-methyl-Isoxazole is a useful isoxazole derivative and building block. Upon pyrolysis, 5-methyl-Isoxazole forms a ketonitrile.
Upstream & downstream products
Downstream products
Related reactions
194 records
Compound notes
Loading…