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3,4,5-Trichloroaniline

3,4,5-Trichloroaniline structure

CAS No:
634-91-3
Formula:
C6H4Cl3N
Chemical Name:
3,4,5-Trichloroaniline
Synonyms:
Benzenamine,3,4,5-trichloro-;Aniline,3,4,5-trichloro-;3,4,5-Trichlorobenzenamine;3,4,5-Trichloroaniline;NSC 115260
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

BEIGE CRYSTALLINE POWDER

3,4,5-Trichloroaniline Basic Attributes

Molecular Weight：

196.455

Exact Mass：

196.46

EC Number：

211-218-2

NSC Number：

115260

DSSTox ID：

DTXSID30212811

HScode：

2921420090

Characteristics

PSA：

XLogP3：

3.3

Density：

1.5±0.1 g/cm3

Melting Point：

99 °C

Flash Point：

144.2±26.5 °C

Refractive Index：

1.626

Water Solubility：

Insoluble in water.

Safety Information

Packing level：

Ⅲ

Hazard category：

6.1

Transport codes：

2811

wgk germany：

hazard class code：

6.1

safety instructions：

S28-S36/37-S45-S60-S61

Marks：

T:Toxic;N:Dangerousfortheenvironment;

Precautionary statement(s)：

P261-P273-P280-P301 + P310-P311-P501

Hazard Statements：

H301 + H311 + H331-H373-H410

GHS Classification：

|Danger|H301 (97.73%): Toxic if swallowed [Danger Acute toxicity, oral]|P260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P311, P312, P314, P321, P322, P330, P361, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Bioconcentration：

229.09

Drug Information

Biological Half-Life：

1.91 Days

3,4,5-Trichloroaniline Use and Manufacturing

General procedure: Into a reaction glass vial fitted with a magnetic stirring bar anda septum cap penetrated with a syringe needle was added theCo3O4/NGrC-catalyst (2 molpercent, 3 wtpercent Co-phenanthroline oncarbon, 20 mg) followed by the nitro arene (0.5 mmol), theinternal standard (hexadecane, 100 μL), THF (2 mL), and H2O(200 μL). The reaction vial was then placed into a 300 mL autoclave.The autoclave was flushed twice with nitrogen, pressurized with CO at 30 bar pressure. Finally, the autoclave was usedat 60 bar by adding nitrogen and placed into an aluminiumblock, which was preheated at 125 °C. After 24 h the autoclavewas placed into a water bath and cooled to r.t. Finally, theremaining gas was discharged, and the samples were removedfrom the autoclave, diluted with EtOAc and analyzed by GC. Todetermine the yield of isolated products, the general procedurewas scaled up by the factor of two, and no internal standard wasadded. After the reaction was completed, the catalyst was filteredoff, and the filtrate was concentrated and purified by silicagel column chromatography (n-heptane–EtOAc mixtures) togive the corresponding anilines.

Computed Properties

Molecular Weight:196.5
XLogP3:3.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:194.940932
Monoisotopic Mass:194.940932
Topological Polar Surface Area:26
Heavy Atom Count:10
Complexity:108
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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