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Tosylmethyl Isocyanide

CAT: 0572-TRC-T667500-50GSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-T667500-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36635-61-7
Synonyms
1-[(Isocyanomethyl)sulfonyl]-4-methylbenzene; (4-Methylphenylsulfonyl)methyl Isocyanide; (p-Tolylsulfonyl)methyl isocyanide; 4-Toluenesulfonylmethyl Isocyanide; 4-Tolylsulfonylmethyl Isocyanide; Isocyanomethyl p-Tolyl Sulfone; NSC 631633; TOSMIC; p-Toluenesulfonylmethyl Isocyanide; p-Toluenesulfonylmethylisonitrile; p-Tosylmethyl Isocyanide; p-Tosylmethyl Isonitrile;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1ccc(cc1)S(=O)(=O)C[N+]#[C-]
Molecular Formula
C9H9NO2S
Molecular Weight
195.24
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tosylmethyl isocyanide

Toluenesulfonylmethyl isocyanide is a chemical compound of cyanide.

CAS Number36635-61-7
PubChem CID161915
IUPAC Name1-(isocyanomethylsulfonyl)-4-methylbenzene
Molecular FormulaC9H9NO2S
Molecular Weight195.24
XLogP1.3
Topological Polar Surface Area46.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity298
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-]
InChI
InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3
InChIKey
CFOAUYCPAUGDFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tosylmethyl isocyanide
CAS: 36635-61-7
CID: 161915
Formula: C9H9NO2S
MW: 195.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.24
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass195.03539970
Monoisotopic Mass195.03539970
Topological Polar Surface Area46.9 Ų
Heavy Atom Count13
Formal Charge0
Complexity298
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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