(E)-(ethyl N-(3,4-dichlorophenyl)carboximidate)

• ChemBase ID: 117042
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: c1(cc(/N=C/OCC)ccc1Cl)Cl
• Canonical SMILES: CCO/C=N/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-2-13-6-12-7-3-4-8(10)9(11)5-7/h3-6H,2H2,1H3/b12-6+
• InChIKey: TYDIEUACUMZKHK-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(ethyl N-(3,4-dichlorophenyl)carboximidate)
• IUPAC Traditional name: (E)-(ethyl N-(3,4-dichlorophenyl)carboximidate)
• Synonyms: ethyl (3,4-dichlorophenyl)imidoformate

Database IDs

• MDL Number: MFCD21091985
• PubChem SID: 162101843
• PubChem CID: 22765799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5674253
• LogD (pH = 7.4): 3.5674386
• Log P: 3.5674388
• Molar Refractivity: 56.295 cm^3
• Polarizability: 21.056273 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.427

Product Information

• Purity: 95%