2,5-dimethyl-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 87968
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: n1c(C)oc(c1C=O)C
• Canonical SMILES: O=Cc1nc(oc1C)C
• InChI: InChI=1S/C6H7NO2/c1-4-6(3-8)7-5(2)9-4/h3H,1-2H3
• InChIKey: MLYKOGIEABSYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1,3-oxazole-4-carbaldehyde
• Synonyms: 2,5-dimethyl-1,3-oxazole-4-carbaldehyde; 2,5-Dimethyl-4-formyl-1,3-oxazole; 2,5-Dimethyl-1,3-oxazole-4-carboxaldehyde 97%

Database IDs

• CAS Number: 92901-88-7
• MDL Number: MFCD03923827
• PubChem SID: 162075008
• PubChem CID: 7537478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6248063
• LogD (pH = 7.4): 0.62480867
• Log P: 0.6248087
• Molar Refractivity: 32.5566 cm^3
• Polarizability: 11.803496 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38-40°C/0.2mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%