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87910-69-8 | Benzothiazolium, 6-chloro-3-(2-propynyl)-, bromide
CAS No: 87910-69-8 Catalog No: AG004HKN MDL No:
Product Description
Catalog Number:
AG004HKN
Chemical Name:
Benzothiazolium, 6-chloro-3-(2-propynyl)-, bromide
CAS Number:
87910-69-8
Molecular Formula:
C10H7BrClNS
Molecular Weight:
288.5913
IUPAC Name:
6-chloro-3-prop-2-ynyl-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C10H7ClNS.BrH/c1-2-5-12-7-13-10-6-8(11)3-4-9(10)12;/h1,3-4,6-7H,5H2;1H/q+1;/p-1
InChI Key:
GCABWEMUGZQQDI-UHFFFAOYSA-M
SMILES:
C#CC[n+]1csc2c1ccc(c2)Cl.[Br-]
Properties
Complexity:
234
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.917g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.587g/mol
Monoisotopic Mass:
286.917g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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