2-methyl-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 64425
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: n1c(coc1C)C=O
• Canonical SMILES: Cc1nc(co1)C=O
• InChI: InChI=1S/C5H5NO2/c1-4-6-5(2-7)3-8-4/h2-3H,1H3
• InChIKey: ARAUEWKXKTYCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-methyl-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-methyl-1,3-oxazole-4-carbaldehyde; 2-Methyloxazole-4-carbaldehyde; 2-Methyloxazole-4-carboxaldehyde; 2-Methyl-4-oxazolecarboxaldehyde; 2-Methyl-1,3-oxazole-4-carboxaldehyde; 2-Methyl-4-formyloxazole; 2-Methyloxazole-4-carboxaldehyde; 4-Formyl-2-methyl-1,3-oxazole; 2-Methyl-1,3-oxazole-4-carboxaldehyde; 2-methyloxazole-4-carbaldehyde; 2-甲基噁唑-4-甲醛

Database IDs

• CAS Number: 113732-84-6
• MDL Number: MFCD03265461
• PubChem SID: 162030164
• PubChem CID: 11073372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.42524698
• LogD (pH = 7.4): 0.42524737
• Log P: 0.42524737
• Molar Refractivity: 27.4069 cm^3
• Polarizability: 10.055865 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-75 °C; 70-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5NO2

DETAILS

Sigma Aldrich - 705977

Packaging
1 g in glass bottle
250 mg in glass bottle