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

• ChemBase ID: 58595
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(cc(no1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H7NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: QRHAQXZGSWFBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59985-82-9
• MDL Number: MFCD06798102
• PubChem SID: 24883371; 162063358
• PubChem CID: 7172305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2920632
• LogD (pH = 7.4): 2.2920632
• Log P: 2.2920632
• Molar Refractivity: 48.7125 cm^3
• Polarizability: 19.17186 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.); 59-62°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 645060

Packaging
1, 5 g in glass bottle