Cas no 139716-51-1 (Benzoic acid, 4-(6-octyl-2-benzothiazolyl)-)
139716-51-1 structure
Product Name:Benzoic acid, 4-(6-octyl-2-benzothiazolyl)-
CAS No:139716-51-1
MF:C22H25NO2S
MW:367.504404783249
CID:1289984
Update Time:2024-08-04
Benzoic acid, 4-(6-octyl-2-benzothiazolyl)- Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 4-(6-octyl-2-benzothiazolyl)-
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- Inchi： 1S/C22H25NO2S/c1-2-3-4-5-6-7-8-16-9-14-19-20(15-16)26-21(23-19)17-10-12-18(13-11-17)22(24)25/h9-15H,2-8H2,1H3,(H,24,25)
- InChI Key： DITDXLYRKNVLSS-UHFFFAOYSA-N
- SMILES： C(O)(=O)C1=CC=C(C2=NC3=CC=C(CCCCCCCC)C=C3S2)C=C1
Computed Properties
- Exact Mass: 367.16075
Experimental Properties
- Density: 1.163±0.06 g/cm3(Predicted)
- Boiling Point: 536.9±52.0 °C(Predicted)
- PSA: 50.19
- pka: 3.94±0.10(Predicted)
Benzoic acid, 4-(6-octyl-2-benzothiazolyl)- 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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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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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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