5-Methylisoxazole

HCID 79833CAS 5765-44-6

Substructure search Find similar structures

Basic information

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 Å²
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
CAS DataBase Reference: 5765 · 5765-44-6(CAS DataBase Reference)
FDA UNII: 2 P4IBF1E · YC2P4IBF1E
NIST Chemistry Reference: 5 · Isoxazole, 5-methyl-(5765-44-6)
EPA Substance Registry System: 5 · Isoxazole, 5-methyl- (5765-44-6)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Hazard Codes: F
Risk Statements: 10 · 10
Safety Statements: 16 · 16-33
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2934999090 · 2934999090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 6 items

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: Flam. Liq. 3
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235