2-[1-amino-2-(2,4-dichlorophenoxy)ethylidene]propanedinitrile

• ChemBase ID: 41270
• Molecular Formular: C11H7Cl2N3O
• Molecular Mass: 268.09878
• Monoisotopic Mass: 266.99661722
• SMILES: C(=C(COc1c(cc(cc1)Cl)Cl)N)(C#N)C#N
• Canonical SMILES: N#CC(=C(COc1ccc(cc1Cl)Cl)N)C#N
• InChI: InChI=1S/C11H7Cl2N3O/c12-8-1-2-11(9(13)3-8)17-6-10(16)7(4-14)5-15/h1-3H,6,16H2
• InChIKey: IOPKPPSEUFNONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-amino-2-(2,4-dichlorophenoxy)ethylidene]propanedinitrile
• IUPAC Traditional name: 2-[1-amino-2-(2,4-dichlorophenoxy)ethylidene]propanedinitrile
• Synonyms: 2-[1-amino-2-(2,4-dichlorophenoxy)ethylidene]malononitrile; 2-[1-Amino-2-(2,4-dichlorophenoxy)ethylidene]-malononitrile

Database IDs

• CAS Number: 338417-66-6
• MDL Number: MFCD00139192
• PubChem SID: 162046033
• PubChem CID: 2763876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9094983
• LogD (pH = 7.4): 1.9094985
• Log P: 1.9094985
• Molar Refractivity: 66.1918 cm^3
• Polarizability: 24.646837 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C; 226-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%