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

• ChemBase ID: 58596
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(cc(no1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H7NO2/c12-7-9-6-10(11-13-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: SZXMDUKWIYIKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-phenyl-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-Phenylisoxazole-5-carbaldehyde; 3-Phenylisoxazole-5-carboxaldehyde 97%; 3-Phenylisoxazole-5-carboxaldehyde; 3-phenyl-5-isoxazolecarbaldehyde; 3-苯基异噁唑-5-甲醛

Database IDs

• CAS Number: 72418-40-7
• MDL Number: MFCD09817543
• PubChem SID: 162063359
• PubChem CID: 11367267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0033703
• LogD (pH = 7.4): 2.0033703
• Log P: 2.0033703
• Molar Refractivity: 48.7257 cm^3
• Polarizability: 19.167974 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72.5-74°C; 73-77 °C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 717827

Packaging
1 g in glass bottle