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2-Mercaptobenzothiazole 99% AR

CAT: 1278-01651 00100Size: 100 gDry Ice: NoHazardous: No
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CAT#:1278-01651 00100Size:100 g
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CAS Number
149-30-4
HS Code
29342000
Packaging Group
PB

Chemical Information

2-Mercaptobenzothiazole

2-Mercaptobenzothiazole can cause cancer according to California Labor Code and the World Health Organization's International Agency for Research on Cancer (IARC).

CAS Number149-30-4
PubChem CID697993
IUPAC Name3H-1,3-benzothiazole-2-thione
Molecular FormulaC7H5NS2
Molecular Weight167.3
XLogP2.4
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity158
SMILES
C1=CC=C2C(=C1)NC(=S)S2
InChI
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey
YXIWHUQXZSMYRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Mercaptobenzothiazole
CAS: 149-30-4
CID: 697993
Formula: C7H5NS2
MW: 167.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.3
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass166.98634151
Monoisotopic Mass166.98634151
Topological Polar Surface Area69.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity158
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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