2,4,5-Trichloronitrobenzene (HCID 6983)

Overview

Prisms or needles in alcohol; yellow powder. (NTP, 1992)

Names & identifiers

Preferred name: 2,4,5-Trichloronitrobenzene
IUPAC: 1,2,4-trichloro-5-nitrobenzene
English name: 1,2,4-Trichloro-5-nitrobenzene
Molecular formula: C6H2Cl3NO2
Molecular weight: 226.44

Names & synonyms

2,4,5-TRICHLORONITROBENZENE1,2,4-Trichloro-5-nitrobenzene89-69-0Benzene, 1,2,4-trichloro-5-nitro-1-Nitro-2,4,5-trichlorobenzene5-Nitro-1,2,4-trichlorobenzene2,4,5-trichloro-1-nitrobenzene3,4,6-TrichloronitrobenzeneMFCD00007072DTXSID50262030YFY8PZD2M1,4,5-Trichloro-2-nitrobenzene

Show more names

2,4,5-TrichloronitroBifeprunox Impurity 522,3-DICHLOROANISOLE PESTANAL1,2,4-trichloro-5-nitro-benzen

NSC-50660NSC-56980NSC-609752,5-TrichloronitrobenzeneWLN: WNR BG DG EG1,4-Trichloro-5-nitrobenzeneBenzene,2,4-trichloro-5-nitro-2,4,5-Trichloronitrobenzene- 13C6

Database identifiers

CAS: 89-69-0
PubChem CID: 6983
DTXSID: DTXSID5026203
ChEMBL: CHEMBL1323107
UNII: 0YFY8PZD2M
EC Number: 201-931-7
Nikkaji: J2.838J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 184

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesBoiling point

LogP3.48

Density1.79 at 73 °F (NTP, 1992) - Denser than water; will sink

Solubilityless than 1 mg/mL at 61 °F (NTP, 1992)

Flash Pointgreater than 230 °F (NTP, 1992)

Physicochemical properties

Melting point: 52 · 52-57 °C
Boiling point: 288 °C · 288 °C
Density: 1.79 · 1.79
refractive index: 1.63 · 1.6300 (estimate)
Flash point: 170 °C · 170 °C
storage temp.: 2 · 2-8°C
form: powder to crystal
color: 2 · Prisms from EtOH or CS2
Water Solubility: 27 mg/L · 27 mg/L (20 ºC)
CAS DataBase Reference: 89 · 89-69-0(CAS DataBase Reference)
FDA UNII: 0 YFY8PZD2M · 0YFY8PZD2M
NIST Chemistry Reference: 1 · Benzene, 1,2,4-trichloro-5-nitro-(89-69-0)
EPA Substance Registry System: 2 · 2,4,5-Trichloronitrobenzene (89-69-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 501 · P501-P270-P264-P301+P312+P330
Hazard Codes: N-Xn,N,Xn
Risk Statements: 50 · 50/53-20/21/22
Safety Statements: 61 · 61-60-36/37-28-25
RIDADR: 3077 · 3077
RTECS: 2275000 · DC2275000
Hazard Note: Harmful
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29392900 · 29392900
Toxicity: 1070 mg/kg · LDLo orl-mus: 1070 mg/kg AECTCV 14,111,85

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 48.1% (37 of 77) of reports.

Danger

H301 (49.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 77 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationTP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.

DOT LabelPoison

Fire HazardsThis chemical is probably combustible. (NTP, 1992)

Health HazardsSYMPTOMS: Exposure to this compound may cause eye and skin irritation. Absorption into the body leads to the formation of methemoglobin which in sufficient concentration causes cyanosis.

Hazards Summary · 1 item

An irritant; May induce methemoglobinemia; [NTP] May cause irritation; May induce methemoglobinemia; Toxic by ingestion; Harmful by inhalation and skin absorption; [Sigma-Aldrich MSDS] See Pentachloronitrobenzene and 2,3,4,5-Tetrachloronitrobenzene.

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Safety & protection

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

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: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Protective Action Criteria (PAC) · 3 items

2.3 [mg/m3]

25 [mg/m3]

150 [mg/m3]

Personal Protective Equipment (PPE) · 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)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Safety data

tsca: TSCA listed
rtecs: DC2275000
ridadr: 3077
hs_code: 29392900
Toxicity: LDLo orl-mus: 1070 mg/kg AECTCV 14,111,85
risk_code: 50/53-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: N-Xn,N,Xn
hazard_note: Harmful
safety_code: 61-60-36/37-28-25
hazard_class: 6.1(b)
packing_group: III
Hazard statements: H302
Precautionary statements: P501-P270-P264-P301+P312+P330

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,2,4-trichloro-5-nitro-: ACTIVE

Applications · 2 items

Uses2,4,5-Trichloronitrobenzene, is one of the by-products of Lindane (L465990) production, that can be used for agricultural crop protection. It is also used as an intermediate for the synthesis of various chemical compounds, such as a new class of 1H-benzimidazolecarboxamidines, acting as antibacterial and antifungal agents.

General DescriptionPrisms or needles in alcohol; yellow powder.