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

• ChemBase ID: 90351
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: o1c(c(nc1c1ccccc1)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H8ClNO2/c1-7-9(10(12)14)15-11(13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: ZBYONYNIHONAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52169-89-8
• MDL Number: MFCD10700047
• PubChem SID: 162077168
• PubChem CID: 26343581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1821911
• LogD (pH = 7.4): 2.1821914
• Log P: 2.1821914
• Molar Refractivity: 67.4527 cm^3
• Polarizability: 22.128233 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90.5-91.5°C

Safety Information

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

Product Information

• Purity: 97%