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

• ChemBase ID: 36537
• Molecular Formular: C11H7BrClNO2
• Molecular Mass: 300.53578
• Monoisotopic Mass: 298.93486815
• SMILES: C\1(=C\c2ccc(Br)cc2)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(cc1)Br
• InChI: InChI=1S/C11H7BrClNO2/c12-8-3-1-7(2-4-8)5-9-10(6-13)14-16-11(9)15/h1-5H,6H2/b9-5+
• InChIKey: MYOCDYHBEOIULH-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-bromophenyl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-4-[(4-bromophenyl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
• Synonyms: (4E)-4-(4-Bromobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027813
• PubChem SID: 160999844
• PubChem CID: 25220221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9681025
• LogD (pH = 7.4): 3.9681032
• Log P: 3.9681032
• Molar Refractivity: 65.3908 cm^3
• Polarizability: 24.882267 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false