1,1,3,3-Propanetetracarbonitrile

Base Information

• Chemical Name: 1,1,3,3-Propanetetracarbonitrile
• CAS No.: 3695-98-5
• Molecular Formula: C7H4N4
• Molecular Weight: 144.136
• Hs Code.: 2926909090
• European Community (EC) Number: 626-574-8
• NSC Number: 44362
• DSSTox Substance ID: DTXSID30190448
• Nikkaji Number: J50.924H
• Wikidata: Q83062809
• Mol file: 3695-98-5.mol

Synonyms:1,1,3,3-Propanetetracarbonitrile;3695-98-5;propane-1,1,3,3-tetracarbonitrile;Methylenedimalononitrile;1,1,3,3-Tetracyanopropane;1,1',3,3'-Tetracyanopropane;F 2395;NSC 44362;1,1,3,3-Tetracyano-propan [German];BRN 1761679;1,1,3,3-Tetracyano-propan;4-02-00-02418 (Beilstein Handbook Reference);C7H4N4;1,3,3-Tetracyanopropane;1,3,3'-Tetracyanopropane;SCHEMBL819832;1,3,3-Propanetetracarbonitrile;DTXSID30190448;C7-H4-N4;NSC44362;NSC-44362;AKOS024015162;1,1,3,3-Propanetetracarbonitrile, 97%;LS-120974;FT-0634974

Chemical Property of 1,1,3,3-Propanetetracarbonitrile

Chemical Property:

• Vapor Pressure: 5.26E-10mmHg at 25°C
• Melting Point: 134-139oC
• Boiling Point: 496.7°C at 760 mmHg
• Flash Point: 272.5°C
• PSA: 95.16000
• Density: 1.217g/cm³
• LogP: 0.70322
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 144.043596145
• Heavy Atom Count: 11
• Complexity: 252

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,1,3,3-Propanetetracarbonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C(C#N)C#N)C(C#N)C#N
• Uses: 1,1,3,3-Propanetetracarbonitrile (1,1,3,3-Tetracyanopropane) may be used in the preparation of highly reactive vinylidene cyanide monomer (VCN), via pyrolysis at 180-250°C.

Technology Process of 1,1,3,3-Propanetetracarbonitrile

There total 3 articles about 1,1,3,3-Propanetetracarbonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 73.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + malononitrile (109-77-3) → propane-1,1,3,3-tetracarbonitrile (3695-98-5)

Guidance literature:

With hydrogenchloride; 3-amino propanoic acid; In ethanol; water; for 5h; Ambient temperature;

Reference yield:

2,2-bis(hydroxymethyl)malononitrile (86850-86-4) + malononitrile (109-77-3) → propane-1,1,3,3-tetracarbonitrile (3695-98-5)

Guidance literature:

With 1,4-dioxane;

DOI:10.1021/ja01159a063

Reference yield:

→ propane-1,1,3,3-tetracarbonitrile (3695-98-5)

Guidance literature:

CH2(CN)2, HCHO, verd. A., β-Alanin (1 h ruehren bei 26grad, dann 3.5 h bei 35-40grad; faellt nach 24 h aus);

upstream raw materials:

formaldehyd

malononitrile

2,2-bis(hydroxymethyl)malononitrile

Downstream raw materials:

1,1-dicyanoethylene

malononitrile

4-aminocyclohex-4-ene-1,1,3,3,5-pentacarbonitrile

Methylenbis-(benzylmalonnitril)

Refernces

• 1、 Bell, R. A.,Brown, B. E.,Duarte, M.,Howard-Lock, H. E.,Lock, C. J. L.. "Structural and vibrational studies of 1,1,3,3-tetracyanopropane and 2,2,4,4,6-pentacyanocyclohexenamine". . p. 261 - 270. Retrieved 2007/10/02.