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3-Bromobenzo[d]isothiazole

CAT: 0127-OR1004546Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1004546Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19983-38-1
Purity
95%
Smiles
Brc1nsc2ccccc12

Chemical Information

3-Bromobenzo[d]isothiazole
CAS Number19983-38-1
PubChem CID21219390
IUPAC Name3-bromo-1,2-benzothiazole
Molecular FormulaC7H4BrNS
Molecular Weight214.08
XLogP3.3
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity131
SMILES
C1=CC=C2C(=C1)C(=NS2)Br
InChI
InChI=1S/C7H4BrNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
InChIKey
KUCHIQDYILFAQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromobenzo[d]isothiazole
CAS: 19983-38-1
CID: 21219390
Formula: C7H4BrNS
MW: 214.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight214.08
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass212.92478
Monoisotopic Mass212.92478
Topological Polar Surface Area41.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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