Cas no 195054-29-6 (Phenol, 4-(1,3-dithian-2-yl)-, acetate)
195054-29-6 structure
Product Name:Phenol, 4-(1,3-dithian-2-yl)-, acetate
CAS No:195054-29-6
MF:C12H14O2S2
MW:254.368360996246
CID:1387572
Update Time:2024-08-16
Phenol, 4-(1,3-dithian-2-yl)-, acetate Chemical and Physical Properties
Names and Identifiers
-
- Phenol, 4-(1,3-dithian-2-yl)-, acetate
- Phenol, 4-(1,3-dithian-2-yl)-, 1-acetate
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- Inchi： 1S/C12H14O2S2/c1-9(13)14-11-5-3-10(4-6-11)12-15-7-2-8-16-12/h3-6,12H,2,7-8H2,1H3
- InChI Key： OLMIXROZPWAJNJ-UHFFFAOYSA-N
- SMILES： C1(OC(=O)C)=CC=C(C2SCCCS2)C=C1
Computed Properties
- Exact Mass: 272.05418
- Monoisotopic Mass: 254.044
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 231
- 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: 76.9A^2
Experimental Properties
- Density: 1.227±0.06 g/cm3(Predicted)
- Melting Point: 108 °C
- Boiling Point: 396.5±42.0 °C(Predicted)
- PSA: 57.53
Phenol, 4-(1,3-dithian-2-yl)-, acetate Related Literature
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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