Description

1,2,3-Trichlorobenzene (CAS No. 87-61-6) is a chlorinated aromatic compound with the molecular formula C₆H₃Cl₃. This high-purity chemical is widely utilized in research and industrial applications due to its stability and reactivity as an intermediate in organic synthesis. It appears as a colorless to pale yellow liquid with a characteristic aromatic odor and is sparingly soluble in water but miscible with most organic solvents. Suitable for use as a solvent, dielectric fluid, or precursor in the synthesis of agrochemicals, dyes, and pharmaceuticals, this compound is rigorously tested to meet stringent quality standards. Proper handling in a well-ventilated environment with appropriate PPE is recommended due to its potential health hazards.

Properties

• CAS Number: 87-61-6
• Complexity: 84.3
• IUPAC Name: 1,2,3-trichlorobenzene
• InChI: InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChI Key: RELMFMZEBKVZJC-UHFFFAOYSA-N
• LogP: log Kow = 4.05
• Exact Mass: 179.930033
• Molecular Formula: C6H3Cl3
• Molecular Weight: 181.4
• SMILES: C1=CC(=C(C(=C1)Cl)Cl)Cl
• Monoisotopic Mass: 179.930033
• Physical Description: 1,2,3-trichlorobenzene appears as a white solid with a sharp chlorobenzene odor. Insoluble in water and denser than water. Hence sinks in water. Melting point 63-64 °C .
• Color/Form: Platelets from alcohol
• Boiling Point: 424 to 426 °F at 760 mmHg
• Melting Point: 126.7 °F
• Flash Point: 234.9 °F
• Solubility: Insoluble
• Density: 1.69 at 77 °F – Denser than water; will sink
• Vapor Density: 6.2 – Heavier than air; will sink
• Vapor Pressure: 1 mmHg at 104 °F
• Henry’s Law Constant: Henry’s Law constant = 1.25X10-3 atm-cu m/mol
• Viscosity: 1.68 mPa.s at 50 °C
• Heat of Vaporization: 291 J/g at 100 °C; 271.7 J/g at 150 °C; 251.6 J/g at 200 °C
• Odor Threshold: 3 ppm
• Synonyms: 1,2,3-TRICHLOROBENZENE, 87-61-6, TRICHLOROBENZENE, vic-Trichlorobenzene, 1,2,6-Trichlorobenzene, Benzene, 1,2,3-trichloro-, 12002-48-1, NUR9777IK4, DTXSID8026193, CHEBI:35289, NSC-43432, 51703-47-0, DTXCID706193, CAS-87-61-6, 1,2,3-TRICHLOROBENZENE (D3), CCRIS 5944, HSDB 1502, EINECS 201-757-1, NSC 43432, BRN 0956882, Trichlorobenzene, 1,2,3-, UNII-NUR9777IK4, AI3-15516, Benzene, 1,2,3-trichloro-; 1,2,3-Trichlorobenzene; 1,2,6-Trichlorobenzene; NSC 43432; vic-Trichlorobenzene, 1,2,3-TCB, 10-Oxapalitic acid, MFCD00000537, 1,3-Trichlorobenzene, 1,6-Trichlorobenzene, 1,2,3-Trichlorbenzol, Benzene,2,3-trichloro-, 1,2-dichlorochlorobenzene, 1,2,3-Trichloro-Benzene, Benzene, 1,2,3-trichloro-, radical ion(1-), EC 201-757-1, benzene, 1,2,3-trichloro, SCHEMBL23239, SCHEMBL60891, SCHEMBL96258, MLS002415671, BIDD:ER0649, CHEMBL46557, SCHEMBL6153258, 1,2,3-Trichlorobenzene, 99%, HMS3039D12, NSC43432, Tox21_202113, Tox21_300501, CK1107, MSK000673, SBB057512, AKOS007930300, 1,2,3-TRICHLOROBENZENE [MI], 1,2,3-TRICHLOROBENZENE [HSDB], NCGC00091850-01, NCGC00091850-02, NCGC00091850-03, NCGC00091850-04, NCGC00254273-01, NCGC00259662-01, 1 pound not2 pound not3-Trichlorobenzene, AS-88379, SMR001370869, DB-057010, NS00004401, ST50406120, T0377, EN300-83456, 1,2,3-Trichlorobenzene 100 microg/mL in Isooctane, Q1917053, 1,2,3-Trichlorobenzene 10 microg/mL in Acetonitrile, 1,2,3-Trichlorobenzene 10 microg/mL in Cyclohexane, 1,2,3-Trichlorobenzene 1000 microg/mL in Methanol, 1,2,3-Trichlorobenzene 5000 microg/mL in Methanol, 1,2,3-Trichlorobenzene, PESTANAL(R), analytical standard, InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3, 109 – EQSD Directive – Low Level Organophosphorus & Chlorinated Solvents, 56 – EQSD Directive – Low Level Organophosphorus & Chlorinated Solvents

Application

1,2,3-Trichlorobenzene is primarily employed as a solvent and intermediate in organic synthesis, particularly in the production of herbicides and dyes. Its dielectric properties make it useful in electrical equipment, such as capacitors and transformers. Researchers also utilize it as a standard or reference material in chromatographic analysis and environmental studies.

Safety and Hazards

GHS Hazard Statements

• H302: Harmful if swallowed [Warning Acute toxicity, oral]
• H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Precautionary Statements

• P260, P261, P264, P270, P271, P301+P317, P304+P340, P319, P330, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (88.1%)
• Skin Irrit. 2 (88.1%)
• Eye Irrit. 2 (88.1%)
• Aquatic Acute 1 (88.1%)
• Aquatic Chronic 1 (88.1%)

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