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

• ChemBase ID: 143080
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: c1cc(ccc1c1cc(on1)C=O)Br
• Canonical SMILES: O=Cc1onc(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H6BrNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-6H
• InChIKey: JVFWCMXKSCOWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 863391-64-4
• MDL Number: MFCD12196321
• PubChem SID: 162237303
• PubChem CID: 71310865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7721229
• LogD (pH = 7.4): 2.772123
• Log P: 2.772123
• Molar Refractivity: 56.3485 cm^3
• Polarizability: 21.951311 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6BrNO2

DETAILS

Sigma Aldrich - 717843

Packaging
1 g in glass bottle