5-methyl-2-phenyl-1,3-oxazole-4-carbonyl chloride

• ChemBase ID: 92496
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c(c2ccccc2)oc(c1C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C11H8ClNO2/c1-7-9(10(12)14)13-11(15-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: RWVAPUPMWDZLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-1,3-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-2-phenyl-1,3-oxazole-4-carbonyl chloride
• Synonyms: 5-methyl-2-phenyl-1,3-oxazole-4-carbonyl chloride; 4-(Chlorocarbonyl)-5-methyl-2-phenyl-1,3-oxazole; 5-Methyl-2-phenyl-1,3-oxazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 51655-71-1
• MDL Number: MFCD08271880
• PubChem SID: 162079194
• PubChem CID: 318530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7162316
• LogD (pH = 7.4): 2.7162316
• Log P: 2.7162316
• Molar Refractivity: 67.7614 cm^3
• Polarizability: 22.125792 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 97%