1,3-oxazole-4-carbaldehyde

• ChemBase ID: 76304
• Molecular Formular: C4H3NO2
• Molecular Mass: 97.07212
• Monoisotopic Mass: 97.01637834
• SMILES: o1cnc(c1)C=O
• Canonical SMILES: O=Cc1cocn1
• InChI: InChI=1S/C4H3NO2/c6-1-4-2-7-3-5-4/h1-3H
• InChIKey: JBWIIXBEPINWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-oxazole-4-carbaldehyde
• Synonyms: Oxazole-4-carbaldehyde; 4-Oxazolecarboxaldehyde; 4-Formyl-1,3-oxazole; 1,3-Oxazole-4-carboxaldehyde; 4-Oxazolecarboxaldehyde; oxazole-4-carbaldehyde; 噁唑-4-甲醛; 4-噁唑甲醛

Database IDs

• CAS Number: 118994-84-6
• MDL Number: MFCD02179512
• PubChem SID: 162041210
• PubChem CID: 14281432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30218259
• LogD (pH = 7.4): 0.30218264
• Log P: 0.30218264
• Molar Refractivity: 22.9662 cm^3
• Polarizability: 8.315317 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C; 57-61°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4H3NO2

DETAILS

Sigma Aldrich - 697915

Packaging
1 g in glass bottle
250 mg in glass bottle