Cas no 131337-69-4 (Benzothiazole, 2-(chloromethyl)-4-methyl- (9CI))
131337-69-4 structure
Product Name:Benzothiazole, 2-(chloromethyl)-4-methyl- (9CI)
CAS No:131337-69-4
MF:C9H8ClNS
MW:197.684519767761
CID:855145
PubChem ID:45076943
Update Time:2025-04-19
Benzothiazole, 2-(chloromethyl)-4-methyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzothiazole, 2-(chloromethyl)-4-methyl- (9CI)
- 2-(Chloromethyl)-4-methyl-1,3-benzothiazole
- 2-Chloromethyl-4-methylbenzothiazole
- DB-274741
- 2-(Chloromethyl)-4-methylbenzo[d]thiazole
- BENZOTHIAZOLE, 2-(CHLOROMETHYL)-4-METHYL-
- AKOS006306186
- 131337-69-4
- 2-Chloromethyl-4-methylbenzo[d]thiazole, 97%
-
- Inchi： 1S/C9H8ClNS/c1-6-3-2-4-7-9(6)11-8(5-10)12-7/h2-4H,5H2,1H3
- InChI Key： DDZKDZJPMGCNDT-UHFFFAOYSA-N
- SMILES： ClCC1=NC2C(C)=CC=CC=2S1
Computed Properties
- Exact Mass: 197.00674
- Monoisotopic Mass: 197.0065981g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 165
- 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
- XLogP3: 3.2
- Topological Polar Surface Area: 41.1?2
Experimental Properties
- PSA: 12.89
Benzothiazole, 2-(chloromethyl)-4-methyl- (9CI) Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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