2,4,6-Trichloronitrobenzene
Basic information
- CAS
18708-70-8- Standard SMILES
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl- InChIKey
AEBJDOTVYMITIA-UHFFFAOYSA-N- Molecular formula
- C6H2Cl3NO2
- Average molar mass
- 226.4 g/mol
- Monoisotopic mass
- 224.915111
Overview
2,4,6-trichloronitrobenzene appears as needles in alcohol or light beige crystals. (NTP, 1992)
Names & identifiers
- Preferred name
- 2,4,6-Trichloronitrobenzene
- IUPAC
- 1,3,5-trichloro-2-nitrobenzene
- English name
- 2,4,6-Trichloronitrobenzene
- Molecular formula
- C6H2Cl3NO2
- Molecular weight
- 226.44
Names & synonyms
2,4,6-Trichloronitrobenzene18708-70-81,3,5-Trichloro-2-nitrobenzeneBenzene, 1,3,5-trichloro-2-nitro-2,4,6-Trichloro-1-nitrobenzeneDTXSID0026204UNII-T00KP6CT7KEINECS 242-518-1T00KP6CT7KNSC 102441-Nitro-2,4,6-trichlorobenzeneNSC-10244
Show more names
2,4,6-TrichlornitrobenzolPhloroglucinol Impurity 1452-Nitro-1,3,5-trichlorobenzene1,3,5-trichloro-2-nitro-benzen2,4,6-Trichloronitrobenzene >Benzene,1,3,5-trichloro-2-nitro-
DTXCID6062041-Nitro-2,4-6-trichloro benzeneTRICHLORONITROBENZENE, 2,4,6-RefChem:82102AEBJDOTVYMITIA-UHFFFAOYSA-N2,4,6-Trichloronitro BenzeneMFCD000146901,3,5-trichloro-2-nitro-benzene
Database identifiers
- CAS
18708-70-8- PubChem CID
- 29228
- DTXSID
DTXSID0026204- ChEMBL
CHEMBL1333420- UNII
- T00KP6CT7K
- EC Number
- 242-518-1
- Nikkaji
- J656D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
LogP3.69
Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Melting Point160 °F (NTP, 1992)
Physical Description2,4,6-trichloronitrobenzene appears as needles in alcohol or light beige crystals. (NTP, 1992)
Physicochemical properties
- Melting point
- 70 · 70-72 °C
- Boiling point
- 303.2 · 303.2±37.0 °C(Predicted)
- Density
- 1.651 · 1.651±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- form
- Solid
- color
- White to Pale Yellow
- BRN
- 2213282 · 2213282
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT LabelPoison
Fire HazardsFlash point data for this compound are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Absorption of a similar chemical into the body leads to formation of methemoglobin which in sufficient concentration causes cyanosis. (NTP, 1992)
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile2,4,6-TRICHLORONITROBENZENE is incompatible with strong bases and strong oxidizing agents.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (88.6%)
Safety & protection
Fire Fighting
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,3,5-trichloro-2-nitro-: INACTIVE
Applications
Uses1,3,5-Trichloro-2-nitrobenzene is a building block for organic synthesis.
General DescriptionNeedles in alcohol or light beige crystals.
Upstream & downstream products
Downstream products
Related reactions
14 records
Compound notes
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