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89542-81-4 | Benzothiazolium, 6-chloro-3-[(4-nitrophenyl)methyl]-, bromide
CAS No: 89542-81-4 Catalog No: AG0040HG MDL No:
Product Description
Catalog Number:
AG0040HG
Chemical Name:
Benzothiazolium, 6-chloro-3-[(4-nitrophenyl)methyl]-, bromide
CAS Number:
89542-81-4
Molecular Formula:
C14H10BrClN2O2S
Molecular Weight:
385.6634
IUPAC Name:
6-chloro-3-[(4-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C14H10ClN2O2S.BrH/c15-11-3-6-13-14(7-11)20-9-16(13)8-10-1-4-12(5-2-10)17(18)19;/h1-7,9H,8H2;1H/q+1;/p-1
InChI Key:
KVKSIPHYSFWIJP-UHFFFAOYSA-M
SMILES:
Clc1ccc2c(c1)sc[n+]2Cc1ccc(cc1)[N+](=O)[O-].[Br-]
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.933g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
385.66g/mol
Monoisotopic Mass:
383.933g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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