3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbaldehyde

• ChemBase ID: 141711
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: Cc1c(c(no1)c1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)c1noc(c1C=O)C
• InChI: InChI=1S/C12H11NO3/c1-8-11(7-14)12(13-16-8)9-3-5-10(15-2)6-4-9/h3-7H,1-2H3
• InChIKey: ARUDIIZCBYPNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
• Synonyms: 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxaldehyde; 3-(4-甲氧苯基)-5-甲基异噁唑-4-甲醛

Database IDs

• CAS Number: 273223-12-4
• MDL Number: MFCD12196085
• PubChem SID: 162235945
• PubChem CID: 11053098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1252575
• LogD (pH = 7.4): 2.1252594
• Log P: 2.1252594
• Molar Refractivity: 60.4611 cm^3
• Polarizability: 23.440582 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

Sigma Aldrich - 703273

Packaging
1 g in glass bottle