Cas no 81050-08-0 (Benzoic acid,2,2'-dithiobis-, dipropyl ester (9CI))
81050-08-0 structure
Product Name:Benzoic acid,2,2'-dithiobis-, dipropyl ester (9CI)
CAS No:81050-08-0
MF:C20H22O4S2
MW:390.516283512115
CID:731517
PubChem ID:44151647
Update Time:2025-04-19
Benzoic acid,2,2'-dithiobis-, dipropyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,2,2'-dithiobis-, dipropyl ester (9CI)
- dipropyl 2,2'-dithiobisbenzoate
- propyl 2-[(2-propoxycarbonylphenyl)disulfanyl]benzoate
- NS00060431
- Dipropyl 2,2'-disulfanediyldibenzoate
- EINECS 279-679-2
- 81050-08-0
- DTXSID301001735
-
- Inchi： 1S/C20H22O4S2/c1-3-13-23-19(21)15-9-5-7-11-17(15)25-26-18-12-8-6-10-16(18)20(22)24-14-4-2/h5-12H,3-4,13-14H2,1-2H3
- InChI Key： HPBZTACBXGMLBZ-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1C(=O)OCCC)SC1C=CC=CC=1C(=O)OCCC
Computed Properties
- Exact Mass: 390.096
- Monoisotopic Mass: 390.096
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 26
- Rotatable Bond Count: 11
- Complexity: 404
- 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
- Topological Polar Surface Area: 103A^2
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 5.5
Experimental Properties
- Density: 1.24
- Boiling Point: 490.6°Cat760mmHg
- Flash Point: 234.8°C
- Refractive Index: 1.605
Benzoic acid,2,2'-dithiobis-, dipropyl ester (9CI) Related Literature
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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