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Tosylmethyl isocyanide

Tosylmethyl isocyanide structure

CAS No:
36635-61-7
Formula:
C9H9NO2S
Chemical Name:
Tosylmethyl isocyanide
Synonyms:
Benzene,1-[(isocyanomethyl)sulfonyl]-4-methyl-;1-[(Isocyanomethyl)sulfonyl]-4-methylbenzene;Tosylmethyl isocyanide;4-Tolylsulfonylmethyl isocyanide;(p-Tolylsulfonyl)methyl isocyanide;p-Toluenesulfonylmethyl isocyanide;p-Tosylmethyl isocyanide;Isocyanomethyl p-tolyl sulfone;4-Toluenesulfonylmethyl isocyanide;TOSMIC;p-Toluenesulfonylmethylisonitrile;p-Tosylmethyl isonitrile;(4-Methylphenylsulfonyl)methyl isocyanide;NSC 631633;1-(Isocyanomethanesulfonyl)-4-methylbenzene;38622-91-2;71146-63-9;1290046-76-2;2546342-38-3
Categories:
Agrochemicals > Pesticide Intermediates

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Description

Pale yellow to light brown crystalline powder

Tosylmethyl isocyanide Basic Attributes

Molecular Weight：

195.236

Exact Mass：

195.035400

EC Number：

253-140-1

UNII：

C35FD6OLH8

NSC Number：

631633

DSSTox ID：

DTXSID90190101

HScode：

2926909090

Characteristics

PSA：

46.9

XLogP3：

1.3

Density：

1.24 g/cm3

Melting Point：

109-113 °C(lit.)

Boiling Point：

400.9°C at 760 mmHg

Flash Point：

196.3ºC

Water Solubility：

H2O: insoluble

Safety Information

Packing level：

Ⅲ

Hazard category：

6.1(b)

Transport codes：

2811

wgk germany：

hazard class code：

6.1

safety instructions：

S36/37-S45-S38-S36/37/39-S28A

Marks：

T:Toxic

Precautionary statement(s)：

P261-P280-P301 + P310-P311

Hazard Statements：

H301 + H311 + H331

GHS Classification：

|Danger|H301+H311+H331 (73.02%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 216 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-toluenesulfonylmethyl isocyanide

Tosylmethyl isocyanide Use and Manufacturing

Reagent for use in the preparation of biologically active pyrroles and imidazoles.1,2 Tosylmethyl Isocyanide is used as a synthetic reagent in the preparation of variety or biologically active heterocycles such as pyrroles and imidazoles. Tosylmethyl Isocyanide is reported to inhibit [ Fe]-hydrogenase with very high affinity. Versatile synthon in organic chemistry, especially in the synthesis of heterocyclic Compounds.

Computed Properties

Molecular Weight:195.24
XLogP3:1.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:195.03539970
Monoisotopic Mass:195.03539970
Topological Polar Surface Area:46.9
Heavy Atom Count:13
Complexity:298
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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