(4E)-4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36545
• Molecular Formular: C9H5BrClNO3
• Molecular Mass: 290.4979
• Monoisotopic Mass: 288.91413271
• SMILES: C\1(=C\c2oc(cc2)Br)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(o1)Br
• InChI: InChI=1S/C9H5BrClNO3/c10-8-2-1-5(14-8)3-6-7(4-11)12-15-9(6)13/h1-3H,4H2/b6-3+
• InChIKey: LQVQQAPKAJGVEJ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
• Synonyms: (4E)-4-[(5-Bromo-2-furyl)methylene]-3-(chloromethyl)isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027821
• PubChem SID: 160999852
• PubChem CID: 25220229

CALCULATED PROPERTIES

• Molar Refractivity: 57.5637 cm^3
• Polarizability: 22.051268 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7287052
• LogD (pH = 7.4): 2.7287052
• Log P: 2.7287052

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false