Cas no 50509-86-9 ( )
structure
Product Name:
CAS No:50509-86-9
MF:C13H6BrF3N2
MW:327.099352359772
CID:933875
PubChem ID:299995
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 4-bromo-2-(trifluoromethyl)-1,7-phenanthroline
- NSC-174026
- 50509-86-9
- DTXSID50306084
- NSC174026
-
-
- Inchi： 1S/C13H6BrF3N2/c14-9-6-11(13(15,16)17)19-12-7(9)3-4-10-8(12)2-1-5-18-10/h1-6H
- InChI Key： FWMDODFSNOWBBX-UHFFFAOYSA-N
- SMILES： BrC1C=C(C(F)(F)F)N=C2C3C=CC=NC=3C=CC2=1
Computed Properties
- Exact Mass: 325.96668
- Monoisotopic Mass: 325.967
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 19
- Rotatable Bond Count: 0
- Complexity: 336
- 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: 4.1
- Topological Polar Surface Area: 25.8?2
Experimental Properties
- Density: 1.687
- Boiling Point: 383.1°C at 760 mmHg
- Flash Point: 185.5°C
- Refractive Index: 1.651
- PSA: 25.78
Related Literature
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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