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89059-24-5 | Benzothiazolium, 6-chloro-3-[2-(1-methylethoxy)-2-oxoethyl]-, bromide
CAS No: 89059-24-5 Catalog No: AG0041LB MDL No:
Product Description
Catalog Number:
AG0041LB
Chemical Name:
Benzothiazolium, 6-chloro-3-[2-(1-methylethoxy)-2-oxoethyl]-, bromide
CAS Number:
89059-24-5
Molecular Formula:
C12H13BrClNO2S
Molecular Weight:
350.6591
IUPAC Name:
propan-2-yl 2-(6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C12H13ClNO2S.BrH/c1-8(2)16-12(15)6-14-7-17-11-5-9(13)3-4-10(11)14;/h3-5,7-8H,6H2,1-2H3;1H/q+1;/p-1
InChI Key:
LOBNKHIBZPWAPR-UHFFFAOYSA-M
SMILES:
CC(OC(=O)C[n+]1csc2c1ccc(c2)Cl)C.[Br-]
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.954g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.655g/mol
Monoisotopic Mass:
348.954g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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