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114216-31-8 | 2(3H)-Benzothiazolone, 3-(bromomethyl)-
CAS No: 114216-31-8 Catalog No: AG000ATS MDL No:
Product Description
Catalog Number:
AG000ATS
Chemical Name:
2(3H)-Benzothiazolone, 3-(bromomethyl)-
CAS Number:
114216-31-8
Molecular Formula:
C8H6BrNOS
Molecular Weight:
244.1083
IUPAC Name:
3-(bromomethyl)-1,3-benzothiazol-2-one
InChI:
InChI=1S/C8H6BrNOS/c9-5-10-6-3-1-2-4-7(6)12-8(10)11/h1-4H,5H2
InChI Key:
LVFNUYRXKLWCDK-UHFFFAOYSA-N
SMILES:
BrCn1c(=O)sc2c1cccc2
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.935g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
244.106g/mol
Monoisotopic Mass:
242.935g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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