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

• ChemBase ID: 36504
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: C\1(=C\c2cc(Cl)ccc2)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1cccc(c1)Cl
• InChI: InChI=1S/C11H7Cl2NO2/c12-6-10-9(11(15)16-14-10)5-7-2-1-3-8(13)4-7/h1-5H,6H2/b9-5+
• InChIKey: UBAKEJDMUKYLOT-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027780
• PubChem SID: 160999811
• PubChem CID: 25220188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8033943
• LogD (pH = 7.4): 3.803395
• Log P: 3.8033953
• Molar Refractivity: 62.5728 cm^3
• Polarizability: 23.892067 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