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89542-87-0 | Benzothiazolium, 6-chloro-3-[(4-cyanophenyl)methyl]-, bromide
CAS No: 89542-87-0 Catalog No: AG003YLO MDL No:
Product Description
Catalog Number:
AG003YLO
Chemical Name:
Benzothiazolium, 6-chloro-3-[(4-cyanophenyl)methyl]-, bromide
CAS Number:
89542-87-0
Molecular Formula:
C15H10BrClN2S
Molecular Weight:
365.6753
IUPAC Name:
4-[(6-chloro-1,3-benzothiazol-3-ium-3-yl)methyl]benzonitrile;bromide
InChI:
InChI=1S/C15H10ClN2S.BrH/c16-13-5-6-14-15(7-13)19-10-18(14)9-12-3-1-11(8-17)2-4-12;/h1-7,10H,9H2;1H/q+1;/p-1
InChI Key:
HKLJUHJACLXIMS-UHFFFAOYSA-M
SMILES:
N#Cc1ccc(cc1)C[n+]1csc2c1ccc(c2)Cl.[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:
363.944g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
365.673g/mol
Monoisotopic Mass:
363.944g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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