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3-Methylbenzothiazolium iodide

CAT: 0286-M12085-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-M12085-01Size:25 g
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CAS Number
2786-31-4
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00050297
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Benzothiazolium, 3-methyl-, iodide (1:1)
CAS Number2786-31-4
PubChem CID2735081
IUPAC Name3-methyl-1,3-benzothiazol-3-ium iodide
Molecular FormulaC8H8INS
Molecular Weight277.13
Topological Polar Surface Area32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity126
SMILES
C[N+]1=CSC2=CC=CC=C21.[I-]
InChI
InChI=1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1
InChIKey
SGYIRNXZLWJMCR-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Benzothiazolium, 3-methyl-, iodide (1:1)
CAS: 2786-31-4
CID: 2735081
Formula: C8H8INS
MW: 277.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight277.13
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass276.94222
Monoisotopic Mass276.94222
Topological Polar Surface Area32.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity126
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
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