Cas no 141096-91-5 (Acetonitrile, [[(6-chloro-3-pyridinyl)methyl]amino]-)
![Acetonitrile, [[(6-chloro-3-pyridinyl)methyl]amino]- structure](https://ossimg.kuujia.com/scimg/141500/141096-91-5x500.png)
141096-91-5 structure
Product Name:Acetonitrile, [[(6-chloro-3-pyridinyl)methyl]amino]-
CAS No:141096-91-5
MF:C8H8ClN3
MW:181.622220039368
CID:1302113
PubChem ID:10986902
Update Time:2025-04-20
Acetonitrile, [[(6-chloro-3-pyridinyl)methyl]amino]- Chemical and Physical Properties
Names and Identifiers
-
- Acetonitrile, [[(6-chloro-3-pyridinyl)methyl]amino]-
- 2-[[(6-Chloro-3-pyridinyl)methyl]amino]acetonitrile
- DB-211460
- SCHEMBL9188959
- PQTLYUYLKNMWAS-UHFFFAOYSA-N
- 2-[(6-Chloro-3-pyridyl)methylamino]acetonitrile
- 141096-91-5
-
- Inchi： 1S/C8H8ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,4-5H2
- InChI Key： PQTLYUYLKNMWAS-UHFFFAOYSA-N
- SMILES： ClC1=CC=C(C=N1)CNCC#N
Computed Properties
- Exact Mass: 181.04084
- Monoisotopic Mass: 181.0406750g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 174
- 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
- Topological Polar Surface Area: 48.7?2
Experimental Properties
- PSA: 48.71
Acetonitrile, [[(6-chloro-3-pyridinyl)methyl]amino]- Related Literature
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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