5-(furan-2-yl)-1,2-oxazole-3-carbonyl chloride

• ChemBase ID: 77094
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: n1c(cc(o1)c1ccco1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1noc(c1)c1ccco1
• InChI: InChI=1S/C8H4ClNO3/c9-8(11)5-4-7(13-10-5)6-2-1-3-12-6/h1-4H
• InChIKey: RCDNHOYZXMTBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,2-oxazole-3-carbonyl chloride
• IUPAC Traditional name: 5-(furan-2-yl)-1,2-oxazole-3-carbonyl chloride
• Synonyms: 5-(2-furyl)isoxazole-3-carbonyl chloride; 5-(Fur-2-yl)isoxazole-3-carbonyl chloride 95%

Database IDs

• CAS Number: 88958-33-2
• MDL Number: MFCD06797476
• PubChem SID: 162041968
• PubChem CID: 2795555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5420272
• LogD (pH = 7.4): 1.5420272
• Log P: 1.5420272
• Molar Refractivity: 45.6473 cm^3
• Polarizability: 17.995773 Å^3
• Polar Surface Area: 56.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%