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

• ChemBase ID: 36503
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: C\1(=C\c2c(Cl)cccc2)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccccc1Cl
• InChI: InChI=1S/C11H7Cl2NO2/c12-6-10-8(11(15)16-14-10)5-7-3-1-2-4-9(7)13/h1-5H,6H2/b8-5+
• InChIKey: HCDQMGBXFFZWHX-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027779
• PubChem SID: 160999810
• PubChem CID: 25220187

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: 23.897907 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