propane-1,1,3,3-tetracarbonitrile

• ChemBase ID: 150461
• Molecular Formular: C7H4N4
• Molecular Mass: 144.13346
• Monoisotopic Mass: 144.04359615
• SMILES: C(C(C#N)C#N)C(C#N)C#N
• Canonical SMILES: N#CC(C#N)CC(C#N)C#N
• InChI: InChI=1S/C7H4N4/c8-2-6(3-9)1-7(4-10)5-11/h6-7H,1H2
• InChIKey: QHNAZGXMVZNHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1,1,3,3-tetracarbonitrile
• IUPAC Traditional name: propane-1,1,3,3-tetracarbonitrile
• Synonyms: 1,1,3,3-Tetracyanopropane; 1,1,3,3-Propanetetracarbonitrile; 1,1,3,3-四氰基丙烷; 1,1,3,3-丙四甲腈

Database IDs

• CAS Number: 3695-98-5
• MDL Number: MFCD00134417
• PubChem SID: 24863399; 162244622
• PubChem CID: 77282

CALCULATED PROPERTIES

• Log P: -0.2527611
• Molar Refractivity: 36.6386 cm^3
• Polarizability: 13.07713 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 0.36698663
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7842884
• LogD (pH = 7.4): -3.78447

PROPERTIES

Physical Property

• Melting Point: 134-139 °C(lit.)

Safety Information

• RTECS: TZ6900000
• European Hazard Symbols: Toxic (T)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: (NC)2CHCH2CH(CN)2

DETAILS

Sigma Aldrich - 375713

Packaging
25 g in glass bottle