2-(1-amino-2-phenoxyethylidene)propanedinitrile

• ChemBase ID: 42008
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: C(=C(COc1ccccc1)N)(C#N)C#N
• Canonical SMILES: N#CC(=C(COc1ccccc1)N)C#N
• InChI: InChI=1S/C11H9N3O/c12-6-9(7-13)11(14)8-15-10-4-2-1-3-5-10/h1-5H,8,14H2
• InChIKey: JNWQSNNVABDVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-amino-2-phenoxyethylidene)propanedinitrile
• IUPAC Traditional name: 2-(1-amino-2-phenoxyethylidene)propanedinitrile
• Synonyms: 2-(1-Amino-2-phenoxyethylidene)malononitrile

Database IDs

• CAS Number: 118645-79-7
• MDL Number: MFCD00139199
• PubChem SID: 162046771
• PubChem CID: 2764213

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.701409
• LogD (pH = 7.4): 0.7014091
• Log P: 0.7014091
• Molar Refractivity: 56.5822 cm^3
• Polarizability: 20.795115 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%