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3,4,6-Trichloro-2-nitrophenol

HCID 6718
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
82-62-2
Standard SMILES
O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl
InChIKey
XWLBYVXDCGYXGY-UHFFFAOYSA-N
Molecular formula
C6H2Cl3NO3
Average molar mass
242.4 g/mol
Monoisotopic mass
240.910026

Overview

3,4,6-trichloro-2-nitrophenol appears as pale yellow crystals or powder. Formerly used as a pesticide.

Names & identifiers

Preferred name
3,4,6-Trichloro-2-nitrophenol
IUPAC
3,4,6-trichloro-2-nitrophenol
English name
3,4,6-Trichloro-2-nitrophenol
Molecular formula
C6H2Cl3NO3
Molecular weight
242.44

Names & synonyms

3,4,6-TRICHLORO-2-NITROPHENOL82-62-26-Nitro-2,4,5-trichlorophenol2-Nitro-3,4,6-trichlorophenolPhenol, 2-nitro-3,4,6-trichloro-Phenol, 3,4,6-trichloro-2-nitro-MFCD01707216Dowlap71P46DZ42PCCRIS 6107BRN 1973806UNII-71P46DZ42P
Show more names
2-nitro-3,4,6-trichloro-pheno
SCHEMBL5064995DTXSID00262063,4,6-Trichlor-2-nitro-phenolXWLBYVXDCGYXGY-UHFFFAOYSA-N3,4,6-trichloro-2-nitro-phenolAAA08262GEO-02045AKOS005255116

Database identifiers

CAS
82-62-2
PubChem CID
6718
DTXSID
DTXSID0026206
UNII
71P46DZ42P
Nikkaji
J4.615I

Properties

Computed structural properties

XLogP
4.5
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
13
Formal charge
0
Complexity
210

Experimental & physicochemical properties

Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Melting Point198 to 199 °F (NTP, 1992)
Physical Description3,4,6-trichloro-2-nitrophenol appears as pale yellow crystals or powder. Formerly used as a pesticide.

Physicochemical properties

Melting point
92.5 °C · 92.5°C
Boiling point
272.9 · 272.9±35.0 °C(Predicted)
Density
1.8408 · 1.8408 (rough estimate)
refractive index
1.649 · 1.6490 (estimate)
pka
1.92 · 1.92±0.44(Predicted)
FDA UNII
71 P46DZ42P · 71P46DZ42P
EPA Substance Registry System
3 · 3,4,6-Trichloro-2-nitrophenol (82-62-2)
Toxicity
50 ivn-mus: · LD50 ivn-mus: 56 mg/kg CSLNX* NX#05670

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1 item

3,4,6-TRICHLORO-2-NITROPHENOL reacts as a weak acid. Incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases.

Air and Water ReactionsInsoluble in water.

Safety & protection

First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE)

Chemistry & industry

Applications

General DescriptionPale yellow crystals or powder. Formerly used as a pesticide.

Suppliers7 total

梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
天津安浩生物科技有限公司[email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
上海齐奥化工科技有限公司021-58892003 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
· 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

Toxicity
LD50 ivn-mus: 56 mg/kg CSLNX* NX#05670