2-[1-amino-2-(3-chlorophenoxy)ethylidene]propanedinitrile

• ChemBase ID: 42011
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: C(=C(COc1cc(Cl)ccc1)N)(C#N)C#N
• Canonical SMILES: N#CC(=C(COc1cccc(c1)Cl)N)C#N
• InChI: InChI=1S/C11H8ClN3O/c12-9-2-1-3-10(4-9)16-7-11(15)8(5-13)6-14/h1-4H,7,15H2
• InChIKey: SBWFFRVKUYJGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-amino-2-(3-chlorophenoxy)ethylidene]propanedinitrile
• IUPAC Traditional name: 2-[1-amino-2-(3-chlorophenoxy)ethylidene]propanedinitrile
• Synonyms: 2-[1-amino-2-(3-chlorophenoxy)ethylidene]malononitrile; 2-[1-Amino-2-(3-chlorophenoxy)ethylidene]-malononitrile

Database IDs

• CAS Number: 343375-39-3
• MDL Number: MFCD00139201
• PubChem SID: 162046774
• PubChem CID: 2764214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3054537
• LogD (pH = 7.4): 1.3054538
• Log P: 1.3054538
• Molar Refractivity: 61.387 cm^3
• Polarizability: 22.70035 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%