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89542-39-2 | Benzothiazolium, 3-[(2-nitrophenyl)methyl]-, bromide
CAS No: 89542-39-2 Catalog No: AG00401P MDL No:
Product Description
Catalog Number:
AG00401P
Chemical Name:
Benzothiazolium, 3-[(2-nitrophenyl)methyl]-, bromide
CAS Number:
89542-39-2
Molecular Formula:
C14H11BrN2O2S
Molecular Weight:
351.2183
IUPAC Name:
3-[(2-nitrophenyl)methyl]-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C14H11N2O2S.BrH/c17-16(18)12-6-2-1-5-11(12)9-15-10-19-14-8-4-3-7-13(14)15;/h1-8,10H,9H2;1H/q+1;/p-1
InChI Key:
QMMXNHCPKZEAED-UHFFFAOYSA-M
SMILES:
[O-][N+](=O)c1ccccc1C[n+]1csc2c1cccc2.[Br-]
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.972g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.218g/mol
Monoisotopic Mass:
349.972g/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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