2,4,5-Trichloronitrobenzene CAS#: 89-69-0; ChemWhat Code: 79101

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2,4,5-Trichloronitrobenzene
IUPAC Name1,2,4-trichloro-5-nitrobenzene
Molecular StructureStructure of 2,4,5-Trichloronitrobenzene CAS 89-69-0
CAS Registry Number 89-69-0
EINECS Number207-322-2
MDL NumberMFCD00007072
Beilstein Registry NumberNo data available
Synonyms1,2,4-Trichlor-5-nitrobenzol;1,2,4-Trichloro-5-nitrobenzène;2,4,5-TRICHLORONITROBENZENE;Benzene, 1,2,4-trichloro-5-nitro-;
“2,4,5-TRICHLORONITROBENZENE”
Molecular FormulaC6H2Cl3NO2
Molecular Weight226.45
InChIInChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChI KeyIBRBMZRLVYKVRF-UHFFFAOYSA-N
Canonical SMILESc1c(c(cc(c1Cl)Cl)Cl)[N+](=O)[O-]
Patent Information
Patent IDTitlePublication Date
US4140719Solid-liquid phase transfer catalysis improved method of preparing 2,4-difluoroaniline1979
US4927980Catalytic method for producing fluoroaromatic compounds using branched alkyl pyridinium salts1990
US4973772Catalytic method for producing fluoroarmatic compounds using substituted pyridinium salts1990

Physical Data

AppearanceWhite solid
SolubilityIt is soluble in water as well as soluble in alcohol, benzene.
Flash Point170ºC
Refractive index1.6300 (estimate)
Melting Point, °C Solvent (Melting Point)
57 – 58.5ethanol
56ethanol
57ethanol
55methanol
57 – 59hexane
Boiling Point, °CPressure (Boiling Point), Torr
150 – 15515
288
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.7922

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6500
Chemical shifts, Spectrum13Cdimethylsulfoxide-d6125
Chemical shifts1HCDCl3200
Chemical shifts13CCDCl3
NMR
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
BandsKBr1449 – 446 cm**(-1)
BandsKBr3092 – 441 cm**(-1)
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)
Spectrum
Absorption maximaCCl4lambda max:<260 nm.
Description (Raman Spectroscopy)Comment (Raman Spectroscopy)
Bands
Spectrumeiner Loesung in Tetrachlormethan

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2,4,5-Trichloronitrobenzene CAS 89-69-0
Route of Synthesis (ROS) of 2,4,5-Trichloronitrobenzene CAS 89-69-0
ConditionsYield
Stage #1: 1,2,4-Trichlorobenzene With sulfuric acid; potassium nitrate at 0 – 50℃; for 3h;
Stage #2: With sodium hydroxide In water at 0℃;
96%
With sodium nitrate; sulfuric acid at 40℃; for 3h;94%
With nitric acid In water at 0 – 20℃; for 3h;79%
With nitric acid

Safety and Hazards

Pictogram(s)skullexclamation-markenvironment
SignalDanger
GHS Hazard StatementsH301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral]
H312+H332 (97.44%): Harmful in contact with skin or if inhaled [Warning Acute toxicity, dermal; acute toxicity, inhalation]
H312 (97.44%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (97.44%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H400 (97.44%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (97.44%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P312, P304+P340, P312, P321, P322, P330, P363, P391, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNot dangerous goods
Under the room temperature and away from light
HS Code293929
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Use Pattern
2,4,5-Trichloronitrobenzene CAS#: 89-69-0 The title comp. has significant acute toxicity; potential mutagen and skin sensitizer; should be handled carefully

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