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

• ChemBase ID: 77463
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c(c2ccccc2)cc(o1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H6ClNO2/c11-10(13)9-6-8(12-14-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: HGXKTMWKFBNMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2-oxazole-5-carbonyl chloride
• IUPAC Traditional name: 3-phenyl-1,2-oxazole-5-carbonyl chloride
• Synonyms: 5-(Chlorocarbonyl)-3-phenylisoxazole; 3-Phenylisoxazole-5-carbonyl chloride

Database IDs

• CAS Number: 124953-60-2
• MDL Number: MFCD09817542
• PubChem SID: 162042335
• PubChem CID: 14397324

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: 21.02789 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