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

• ChemBase ID: 54301
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1cccc(c1)c1cc(no1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H6ClNO2/c11-10(13)8-6-9(14-12-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: FUQOIZJIDZZDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2-oxazole-3-carbonyl chloride
• IUPAC Traditional name: 5-phenyl-1,2-oxazole-3-carbonyl chloride
• Synonyms: 5-Phenyl-isoxazole-3-carbonyl chloride; 5-phenylisoxazole-3-carbonyl chloride

Database IDs

• CAS Number: 78189-50-1
• MDL Number: MFCD07772806
• PubChem SID: 162059064
• PubChem CID: 7164570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4817805
• LogD (pH = 7.4): 2.4817805
• Log P: 2.4817805
• Molar Refractivity: 53.2564 cm^3
• Polarizability: 21.031593 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.912

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%