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CAS Number: 50594-75-7
4,4'-((4-nitro-1,3-phenylene)bis(oxy))bis(3-chloro-1-(trifluoromethyl)benzene)

Structure

4,4'-((4-nitro-1,3-phenylene)bis(oxy))bis(3-chloro-1-(trifluoromethyl)benzene)
Name: 4,4'-((4-nitro-1,3-phenylene)bis(oxy))bis(3-chloro-1-(trifluoromethyl)benzene)
Synonyms:
General Information
Product Number: 50594757
CAS Registry Number:
50594-75-7
Name:
Benzene, 2,​4-​bis[2-​chloro-​4-​(trifluoromethyl)​phenoxy]​-​1-​nitro-
1,​3-​Bis[2-​chloro-​4-​(trifluoromethyl)​phenoxy]​-​4-​nitrobenzene; 2,​4-​Bis-​(2-​chloro-​4-​trifluoromethylpheno​xy)​nitrobenzene; 2,​4-​Bis[(2-​chloro-​α,​α,​α-​trifluoro-​p-​tolyl)​oxy]​-​1-​nitrobenzene 
 
Chemical Formula: C20H9Cl2F6NO4
Exact Mass: 510.98
Molecular Weight: 512.19
m/z: 510.98 (100.0%), 512.98 (64.0%), 511.98 (22.0%), 513.98 (14.2%), 514.98 (10.8%), 512.99 (3.1%), 515.98 (2.2%), 514.99 (1.5%)
Elemental Analysis: C, 46.90; H, 1.77; Cl, 13.84; F, 22.26; N, 2.73; O, 12.49
 
InChI: InChI=1S/C20H9Cl2F6NO4/c21-13-7-10(19(23,
24)25)1-5-16(13)32-12-3-4-15(29(30)31)18(9-12)33-17-6-2-11(8-14(17)22)20
(26,27)28/h1-9H
InChIKey: UNFBXLHCJMSGRQ-UHFFFAOYSA-N
Canonical SMILES : C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])OC3=C(C=C(C=C3)C(F)
(F)F)Cl
 
Thermal Properties Value Condition Note
Melting Point 110.0-111.5 °C   (2)IC
Melting Point 110-111.5 °C Solv: isopropanol (67-63-0) (2)IC

Specification

98%

References
  1. (1) Gao, Shan; Acta Crystallographica, Section E: Structure Reports Online 2005, V61(11), Po3763-o3764 CAPLUS
  2. (2) Bayer, Horst O.; US 4046798 A 1977 CAPLUS
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