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89542-32-5 | Benzothiazolium, 3-[2-(1-methylethoxy)-2-oxoethyl]-, bromide
CAS No: 89542-32-5 Catalog No: AG003YM0 MDL No:
Product Description
Catalog Number:
AG003YM0
Chemical Name:
Benzothiazolium, 3-[2-(1-methylethoxy)-2-oxoethyl]-, bromide
CAS Number:
89542-32-5
Molecular Formula:
C12H14BrNO2S
Molecular Weight:
316.2141
IUPAC Name:
propan-2-yl 2-(1,3-benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C12H14NO2S.BrH/c1-9(2)15-12(14)7-13-8-16-11-6-4-3-5-10(11)13;/h3-6,8-9H,7H2,1-2H3;1H/q+1;/p-1
InChI Key:
XAGUIAHYBUBWTC-UHFFFAOYSA-M
SMILES:
CC(OC(=O)C[n+]1csc2c1cccc2)C.[Br-]
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.993g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.213g/mol
Monoisotopic Mass:
314.993g/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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