(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36502
• Molecular Formular: C11H6Cl2FNO2
• Molecular Mass: 274.0752432
• Monoisotopic Mass: 272.97596202
• SMILES: C\1(=C\c2c(Cl)cccc2F)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C11H6Cl2FNO2/c12-5-10-7(11(16)17-15-10)4-6-8(13)2-1-3-9(6)14/h1-4H,5H2/b7-4+
• InChIKey: OAPIAYBPRPBRLS-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
• Synonyms: (4E)-4-(2-Chloro-6-fluorobenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027778
• PubChem SID: 160999809
• PubChem CID: 25220186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.946097
• LogD (pH = 7.4): 3.9460971
• Log P: 3.9460971
• Molar Refractivity: 62.7892 cm^3
• Polarizability: 23.6903 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