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

• ChemBase ID: 142328
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: c1cc(ccc1c1cc(no1)C=O)F
• Canonical SMILES: O=Cc1noc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H6FNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-6H
• InChIKey: ZCVSOFHLCCVOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 640292-06-4
• MDL Number: MFCD06798099
• PubChem SID: 24883348; 162236558
• PubChem CID: 16217813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.434765
• LogD (pH = 7.4): 2.434765
• Log P: 2.434765
• Molar Refractivity: 48.9289 cm^3
• Polarizability: 18.841434 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °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): C10H6FNO2

DETAILS

Sigma Aldrich - 644668

Packaging
1, 5 g in glass bottle