2-[3-(dicyanomethylidene)-2,3-dihydro-1H-inden-1-ylidene]propanedinitrile

• ChemBase ID: 149540
• Molecular Formular: C15H6N4
• Molecular Mass: 242.23494
• Monoisotopic Mass: 242.05924621
• SMILES: c1ccc2c(c1)C(=C(C#N)C#N)CC2=C(C#N)C#N
• Canonical SMILES: N#CC(=C1CC(=C(C#N)C#N)c2c1cccc2)C#N
• InChI: InChI=1S/C15H6N4/c16-6-10(7-17)14-5-15(11(8-18)9-19)13-4-2-1-3-12(13)14/h1-4H,5H2
• InChIKey: HBZYYOYCJQHAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dicyanomethylidene)-2,3-dihydro-1H-inden-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[3-(dicyanomethylidene)-2H-inden-1-ylidene]propanedinitrile
• Synonyms: (Indan-1,3-diylidene)dimalononitrile

Database IDs

• CAS Number: 38172-19-9
• MDL Number: MFCD00142514
• PubChem SID: 162243705; 24870199
• PubChem CID: 3360610

CALCULATED PROPERTIES

• Acid pKa: 11.921999
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0623696
• LogD (pH = 7.4): 2.0623567
• Log P: 2.0623696
• Molar Refractivity: 70.2884 cm^3
• Polarizability: 25.19565 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H6N4

DETAILS

Sigma Aldrich - 464619

Packaging
1 g in glass bottle
Application
Intermediate for the strong electron-withdrawing acceptor moiety in the synthesis of a novel push-pull chromophore.1