Cas no 1227584-54-4 ()
structure
Product Name:
CAS No:1227584-54-4
MF:C6H4ClF2N
MW:163.552467346191
CID:6769368
PubChem ID:21698241
Update Time:2024-03-03
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C6H4ClF2N/c7-3-4-1-5(8)10-6(9)2-4/h1-2H,3H2
- InChI Key： VBCIUDBSFGHMKS-UHFFFAOYSA-N
- SMILES： ClCC1C=C(N=C(C=1)F)F
Computed Properties
- Exact Mass: 163.0000331g/mol
- Monoisotopic Mass: 163.0000331g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 102
- 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: 2.1
- Topological Polar Surface Area: 12.9?2
Related Literature
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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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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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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