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

• ChemBase ID: 36508
• Molecular Formular: C11H6Cl3NO2
• Molecular Mass: 290.52984
• Monoisotopic Mass: 288.94641148
• SMILES: C\1(=C\c2c(cc(cc2)Cl)Cl)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H6Cl3NO2/c12-5-10-8(11(16)17-15-10)3-6-1-2-7(13)4-9(6)14/h1-4H,5H2/b8-3+
• InChIKey: JGRJKYICZWIMAU-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027784
• PubChem SID: 160999815
• PubChem CID: 25220192

CALCULATED PROPERTIES

• Molar Refractivity: 67.3776 cm^3
• Polarizability: 25.844484 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4074397
• LogD (pH = 7.4): 4.4074397
• Log P: 4.4074397

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false