Cas no 61555-41-7 (Acetamide, N-butyl-2-chloro-N-(cyanomethyl)-)
61555-41-7 structure
Product Name:Acetamide, N-butyl-2-chloro-N-(cyanomethyl)-
CAS No:61555-41-7
MF:C8H13ClN2O
MW:188.654620885849
CID:474991
PubChem ID:71394645
Update Time:2025-04-19
Acetamide, N-butyl-2-chloro-N-(cyanomethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Acetamide, N-butyl-2-chloro-N-(cyanomethyl)-
- N-butyl-2-chloro-N-(cyanomethyl)acetamide
- 61555-41-7
- DTXSID20816322
-
- Inchi： 1S/C8H13ClN2O/c1-2-3-5-11(6-4-10)8(12)7-9/h2-3,5-7H2,1H3
- InChI Key： RLOFLQIDEHKDIV-UHFFFAOYSA-N
- SMILES： ClCC(N(CC#N)CCCC)=O
Computed Properties
- Exact Mass: 188.07179
- Monoisotopic Mass: 188.0716407g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 185
- 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: 1.4
- Topological Polar Surface Area: 44.1?2
Experimental Properties
- PSA: 44.1
Acetamide, N-butyl-2-chloro-N-(cyanomethyl)- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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