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

• ChemBase ID: 142124
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: COc1ccc(cc1)c1cc(no1)C=O
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)C=O
• InChI: InChI=1S/C11H9NO3/c1-14-10-4-2-8(3-5-10)11-6-9(7-13)12-15-11/h2-7H,1H3
• InChIKey: YNRLEBXQHWKCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870703-95-0
• MDL Number: MFCD06798096
• PubChem SID: 24883345; 162236355
• PubChem CID: 16217810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1343918
• LogD (pH = 7.4): 2.1343918
• Log P: 2.1343918
• Molar Refractivity: 55.1757 cm^3
• Polarizability: 21.683577 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157 °C(lit.)

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): C11H9NO3

DETAILS

Sigma Aldrich - 644617

Packaging
1, 5 g in glass bottle