Cas no 4614-22-6 (3-benzylbenzothiazolium)
3-benzylbenzothiazolium structure
Product Name:3-benzylbenzothiazolium
CAS No:4614-22-6
MF:C14H12BrNS
MW:306.220781326294
CID:930227
PubChem ID:2843089
Update Time:2025-04-19
3-benzylbenzothiazolium Chemical and Physical Properties
Names and Identifiers
-
- 3-benzylbenzothiazolium
- 3-benzyl-1,3-benzothiazol-3-ium bromide
- 3-benzyl-1,3-benzothiazol-3-ium;bromide
- SCHEMBL3942394
- Benzothiazolium, 3-(phenylmethyl)-, bromide
- SMR000185574
- AKOS024284919
- HMS2445J03
- 3-Benzylbenzothiazolium bromide
- MLS000577581
- DTXSID40963509
- 4614-22-6
- CHEMBL1362470
-
- Inchi： 1S/C14H12NS.BrH/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9,11H,10H2;1H/q+1;/p-1
- InChI Key： KRPUXJPMHKGIRZ-UHFFFAOYSA-M
- SMILES： [Br-].S1C=[N+](C2C=CC=CC1=2)CC1C=CC=CC=1
Computed Properties
- Exact Mass: 292.8935
- Monoisotopic Mass: 304.98738g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 225
- 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
- Surface Charge: 1
- Tautomer Count: nothing
- XLogP3: 4.1
- Topological Polar Surface Area: 32.1?2
Experimental Properties
- PSA: 3.88
3-benzylbenzothiazolium Related Literature
-
Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
-
Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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