2-(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)propanedinitrile

• ChemBase ID: 91065
• Molecular Formular: C12H4N2O2
• Molecular Mass: 208.17236
• Monoisotopic Mass: 208.02727738
• SMILES: O=C1c2c(cccc2)C(=O)C1=C(C#N)C#N
• Canonical SMILES: N#CC(=C1C(=O)c2c(C1=O)cccc2)C#N
• InChI: InChI=1S/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H
• InChIKey: WQFLMIPTYDGFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)propanedinitrile
• IUPAC Traditional name: 2-(1,3-dioxoinden-2-ylidene)propanedinitrile
• Synonyms: (1,3-Dihydro-1,3-dioxo-2H-inden-2-ylidene)malonitrile; 2-(Dicyanomethylene)indan-1,3-dione 98%; 2-Dicyanomethylene-1,3-indanedione; 2-(二氰基亚甲基)-1,3-茚二酮

Database IDs

• CAS Number: 16954-74-8
• MDL Number: MFCD00051930
• Beilstein Number: 2213594
• PubChem SID: 162077769
• PubChem CID: 542782

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1180352
• LogD (pH = 7.4): 1.1180352
• Log P: 1.1180352
• Molar Refractivity: 56.2904 cm^3
• Polarizability: 20.2245 Å^3
• Polar Surface Area: 81.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 270°C dec.

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A

Product Information

• Purity: 98%