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89542-37-0 | Benzothiazolium, 3-[(3-chlorophenyl)methyl]-, bromide
CAS No: 89542-37-0 Catalog No: AG00401R MDL No:
Product Description
Catalog Number:
AG00401R
Chemical Name:
Benzothiazolium, 3-[(3-chlorophenyl)methyl]-, bromide
CAS Number:
89542-37-0
Molecular Formula:
C14H11BrClNS
Molecular Weight:
340.6658
IUPAC Name:
3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C14H11ClNS.BrH/c15-12-5-3-4-11(8-12)9-16-10-17-14-7-2-1-6-13(14)16;/h1-8,10H,9H2;1H/q+1;/p-1
InChI Key:
AXLRTLKNUQRRAD-UHFFFAOYSA-M
SMILES:
Clc1cccc(c1)C[n+]1csc2c1cccc2.[Br-]
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.948g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.663g/mol
Monoisotopic Mass:
338.948g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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