CAS 23000-12-6 1-(2,5-Dimethyl-1,3-oxazol-4-yl)ethan-1-one (HCID 14738583)

Substructure search Find similar structures

Basic information

CAS: 23000-12-6
Standard SMILES: CC(=O)c1nc(C)oc1C
InChIKey: XWLBBTGITHATTI-UHFFFAOYSA-N
Molecular formula: C7H9NO2
Average molar mass: 139.15 g/mol
Monoisotopic mass: 139.06332853

Names & identifiers

Preferred name: 1-(2,5-Dimethyl-1,3-oxazol-4-yl)ethan-1-one
IUPAC: 1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
English name: Ethanone, 1-(2,5-dimethyl-4-oxazolyl)- (9CI)
Molecular formula: C7H9NO2
Molecular weight: 139.15

Names & synonyms

23000-12-61-(2,5-Dimethyl-1,3-oxazol-4-yl)ethan-1-oneDTXSID40563447RefChem:222944DTXCID50514223877-621-61-(2,5-Dimethyloxazol-4-yl)ethanone1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanoneEthanone, 1-(2,5-dimethyl-4-oxazolyl)-MFCD097512681-(2,5-dimethyloxazol-4-yl)ethan-1-one2,5-Dimethyl-4-acetyl-oxazole

Show more names

1-(2,5-Dimethyl-4-Oxazolyl) EthanoneEthanone, 1-(2,5-dimethyl-4-oxazolyl)- (9CI)

1-(dimethyl-1,3-oxazol-4-yl)ethan-1-one4-acetyl-2,5dimethyloxazole4-acetyl-2,5-dimethyloxazoleSCHEMBL8613414XWLBBTGITHATTI-UHFFFAOYSA-Noxazole, 4-acetyl-2,5-dimethyl-1-(25-Dimethyloxazol-4-yl)ethanoneAKOS006228111

Database identifiers

CAS: 23000-12-6
PubChem CID: 14738583
DTXSID: DTXSID40563447
EC Number: 877-621-6

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 49 °C · 49 °C
Boiling point: 93 °C · 93 °C(Press: 30 Torr)
Density: 1.074 · 1.074±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 0.11 · 0.11±0.10(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362