5-phenyl-1,3-oxazole-4-carbonyl chloride

• ChemBase ID: 80565
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1coc(c1C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)c1ncoc1c1ccccc1
• InChI: InChI=1S/C10H6ClNO2/c11-10(13)8-9(14-6-12-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: BYLADISDYODORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-phenyl-1,3-oxazole-4-carbonyl chloride
• Synonyms: 4-(Chlorocarbonyl)-5-phenyl-1,3-oxazole; 5-Phenyl-1,3-oxazole-4-carbonyl chloride

Database IDs

• CAS Number: 337508-64-2
• MDL Number: MFCD02681994
• PubChem SID: 162067685
• PubChem CID: 2776300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0591266
• LogD (pH = 7.4): 2.0591266
• Log P: 2.0591266
• Molar Refractivity: 52.5238 cm^3
• Polarizability: 21.029741 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%