Sodium 2-mercaptobenzothiazole - 50% aqueous solution

CAT: 0926-FS11302-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FS11302-01Size:100 g

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CAS Number

2492-26-4

MDL Number

MFCD00065334

Smiles

C1=CC=C2C (=C1) N=C (S2) [S-].[Na+]

Molecular Formula

C7H4NNaS2

Molecular Weight

189.24 g/mol

Controlled

Chemical Information

Sodium 2-mercaptobenzothiazole

Sodium 2-mercaptobenzothiazol solution appears as an amber liquid with an odor of old rubber. A 50% aqueous solution. Denser than water. (USCG, 1999)

CAS Number	2492-26-4
PubChem CID	3714831
IUPAC Name	sodium 1,3-benzothiazole-2-thiolate
Molecular Formula	C7H4NNaS2
Molecular Weight	189.2
Topological Polar Surface Area	42.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	134

SMILES

C1=CC=C2C(=C1)N=C(S2)[S-].[Na+]

InChI

InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1/p-1

InChIKey

VLDHWMAJBNWALQ-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 2492-26-4

CID: 3714831

Formula: C7H4NNaS2

MW: 189.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	189.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	188.96828576
Monoisotopic Mass	188.96828576
Topological Polar Surface Area	42.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	134
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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