2-[1-(thiophen-2-yl)ethylidene]propanedinitrile

• ChemBase ID: 42409
• Molecular Formular: C9H6N2S
• Molecular Mass: 174.22234
• Monoisotopic Mass: 174.0251692
• SMILES: s1c(ccc1)C(=C(C#N)C#N)C
• Canonical SMILES: N#CC(=C(c1cccs1)C)C#N
• InChI: InChI=1S/C9H6N2S/c1-7(8(5-10)6-11)9-3-2-4-12-9/h2-4H,1H3
• InChIKey: IVSVAOOOAGLVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(thiophen-2-yl)ethylidene]propanedinitrile
• IUPAC Traditional name: 2-[1-(thiophen-2-yl)ethylidene]propanedinitrile
• Synonyms: 2-[1-(2-Thienyl)ethylidene]malononitrile

Database IDs

• CAS Number: 10432-44-7
• MDL Number: MFCD00184599
• PubChem SID: 162047172
• PubChem CID: 263650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3848364
• LogD (pH = 7.4): 2.3848364
• Log P: 2.3848364
• Molar Refractivity: 48.2647 cm^3
• Polarizability: 17.711214 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%