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

• ChemBase ID: 142348
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: Cc1ccc(cc1)c1cc(no1)C=O
• Canonical SMILES: O=Cc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)11-6-10(7-13)12-14-11/h2-7H,1H3
• InChIKey: MYACDOUALUEBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,2-oxazole-3-carbaldehyde
• IUPAC Traditional name: 5-(4-methylphenyl)-1,2-oxazole-3-carbaldehyde
• Synonyms: 5-(4-Methylphenyl)isoxazole-3-carboxaldehyde; 5-(4-甲苯基)异噁唑-3-甲醛

Database IDs

• CAS Number: 640292-02-0
• MDL Number: MFCD06199344
• PubChem SID: 24883370; 162236578
• PubChem CID: 16217817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8054845
• LogD (pH = 7.4): 2.8054845
• Log P: 2.8054845
• Molar Refractivity: 53.7537 cm^3
• Polarizability: 20.936298 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

Sigma Aldrich - 645044

Packaging
1, 5 g in glass bottle