Cas no 62679-51-0 (1,1,1-Butanetricarbonitrile)
1,1,1-Butanetricarbonitrile structure
Product Name:1,1,1-Butanetricarbonitrile
CAS No:62679-51-0
MF:C7H7N3
MW:133.150580644608
CID:435492
PubChem ID:22925351
Update Time:2025-04-19
1,1,1-Butanetricarbonitrile Chemical and Physical Properties
Names and Identifiers
-
- 1,1,1-Butanetricarbonitrile
- butane-1,1,1-tricarbonitrile
- DTXSID00628945
- 62679-51-0
- SCHEMBL5039648
-
- Inchi： 1S/C7H7N3/c1-2-3-7(4-8,5-9)6-10/h2-3H2,1H3
- InChI Key： ZCNNLTINCVQEHB-UHFFFAOYSA-N
- SMILES： N#CC(C#N)(C#N)CCC
Computed Properties
- Exact Mass: 133.06411
- Monoisotopic Mass: 133.063997236g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 210
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 71.4?2
Experimental Properties
- PSA: 71.37
1,1,1-Butanetricarbonitrile Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
62679-51-0 (1,1,1-Butanetricarbonitrile) Related Products
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- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
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