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

• ChemBase ID: 22227
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: c1c(noc1C)C=O
• Canonical SMILES: Cc1cc(no1)C=O
• InChI: InChI=1S/C5H5NO2/c1-4-2-5(3-7)6-8-4/h2-3H,1H3
• InChIKey: OCOCVXUEFWNRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazole-3-carbaldehyde
• IUPAC Traditional name: 5-methyl-1,2-oxazole-3-carbaldehyde
• Synonyms: 5-Methylisoxazole-3-carboxaldehyde; 5-methyl-3-isoxazolecarbaldehyde; 5-Methylisoxazole-3-carboxaldehyde 97%; 5-Methylisoxazole-3-carboxaldehyde; 5-Methylisoxazole-3-carbaldehyde; 5-甲基异噁唑-3-甲醛

Database IDs

• CAS Number: 62254-74-4
• MDL Number: MFCD06797459
• PubChem SID: 160985534; 24883350
• PubChem CID: 2795222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.92439795
• LogD (pH = 7.4): 0.924398
• Log P: 0.924398
• Molar Refractivity: 28.8485 cm^3
• Polarizability: 10.060137 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.); 30-34°C; 31-33°C
• Boiling Point: 53-57°C/8mm; 93-95°C/85mm
• Flash Point: 132.8 °F; 56 °C; 56°C

Safety Information

• Storage Warning: Highly Flammable/Harmful/Store under Argon; KEEP COLD, FLAMMABLE
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-22
• Safety Statements: 16
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302
• GHS Precautionary statements: P210
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5NO2

DETAILS

Sigma Aldrich - 644684

Packaging
1, 5 g in glass bottle