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100508-68-7 | Benzothiazolium, 3-[2-oxo-2-(2-propen-1-yloxy)ethyl]-, bromide (1:1)
CAS No: 100508-68-7 Catalog No: AG00026S MDL No:
Product Description
Catalog Number:
AG00026S
Chemical Name:
Benzothiazolium, 3-[2-oxo-2-(2-propen-1-yloxy)ethyl]-, bromide (1:1)
CAS Number:
100508-68-7
Molecular Formula:
C12H12BrNO2S
Molecular Weight:
314.1982
IUPAC Name:
prop-2-enyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C12H12NO2S.BrH/c1-2-7-15-12(14)8-13-9-16-11-6-4-3-5-10(11)13;/h2-6,9H,1,7-8H2;1H/q+1;/p-1
InChI Key:
HAXOXPGZSGLTRA-UHFFFAOYSA-M
SMILES:
C=CCOC(=O)C[n+]1csc2c1cccc2.[Br-]
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.977g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.197g/mol
Monoisotopic Mass:
312.977g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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