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

• ChemBase ID: 36557
• Molecular Formular: C11H7Cl2NO3
• Molecular Mass: 272.08418
• Monoisotopic Mass: 270.98029845
• SMILES: C\1(=C\c2cc(c(cc2)O)Cl)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C11H7Cl2NO3/c12-5-9-7(11(16)17-14-9)3-6-1-2-10(15)8(13)4-6/h1-4,15H,5H2/b7-3+
• InChIKey: NDVQFYQJHFKNBG-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027834
• PubChem SID: 160999864
• PubChem CID: 25220242

CALCULATED PROPERTIES

• Acid pKa: 7.7718754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4975297
• LogD (pH = 7.4): 3.3473961
• Log P: 3.4998298
• Molar Refractivity: 64.5537 cm^3
• Polarizability: 24.575895 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false