5-(furan-2-yl)-1,3-oxazole-4-carbonyl chloride

• ChemBase ID: 90980
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: o1cccc1c1c(nco1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ncoc1c1ccco1
• InChI: InChI=1S/C8H4ClNO3/c9-8(11)6-7(13-4-10-6)5-2-1-3-12-5/h1-4H
• InChIKey: SZCDTFDPOACHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,3-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 5-(furan-2-yl)-1,3-oxazole-4-carbonyl chloride
• Synonyms: 5-(2-Furyl)-1,3-oxazole-4-carbonyl chloride 95%

Database IDs

• MDL Number: MFCD08056323
• PubChem SID: 162077684
• PubChem CID: 26967349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1193732
• LogD (pH = 7.4): 1.1193732
• Log P: 1.1193732
• Molar Refractivity: 44.9147 cm^3
• Polarizability: 17.99325 Å^3
• Polar Surface Area: 56.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true