1,2,4-trichlorobenzene

• ChemBase ID: 76150
• Molecular Formular: C6H3Cl3
• Molecular Mass: 181.44702
• Monoisotopic Mass: 179.93003314
• SMILES: Clc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: PBKONEOXTCPAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichlorobenzene
• IUPAC Traditional name: 1,2, 4-trichlorobenzene
• Synonyms: 1,2,4-Trichlorobenzene; 1,2,4-Trichlorobenzene, Spectrophotometric Grade; 1,2,4-Trichlorobenzene; 1,2,4-TRICHLOROBENZENE, CERTIFIED GRADE; 1,2,4-TRICHLOROBENZENE, HPLC/SPECTRO GRADE; 1,2,4-三氯苯; 1,2,4-三氯苯, 光谱级

Database IDs

• CAS Number: 120-82-1
• EC Number: 204-428-0
• MDL Number: MFCD00000547
• Beilstein Number: 956819
• Merck Index: 149631
• PubChem SID: 24855525; 24847543; 24862633; 24872019; 24857837; 162041065
• PubChem CID: 13
• Chemspider ID: 12
• Unique Ingredient Identifier: 05IQ959M1N
• Wikipedia Title: 1,2,4-Trichlorobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.78538
• LogD (pH = 7.4): 3.78538
• Log P: 3.78538
• Molar Refractivity: 40.4724 cm^3
• Polarizability: 16.042183 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water; Miscible with ether, benzene, CS2
• Apperance: Colorless liquid; Liquid
• Melting Point: 16 °C(lit.); 16.9 °C; 17°C
• Boiling Point: 213°C; 214 °C(lit.); 214.4 °C
• Flash Point: 110 °C; 110°C(230°F); 230 °F
• Auto Ignition Point: 1060 °F
• Density: 1.454; 1.454 g/mL at 25 °C(lit.); 1.46 g cm^-3
• Refractive Index: 1.572; 1.5720; n20/D 1.571(lit.); n20/D 1.572
• Vapor Pressure: 1 mmHg ( 40 °C)
• Vapor Density: >6 (vs air)
• Absorption Wavelength: λ: 308 nm Amax: 1.00; λ: 310 nm Amax: 0.50; λ: 350 nm Amax: 0.05; λ: 375-400 nm Amax: 0.01

Safety Information

• Storage Warning: Irritant
• RTECS: DC2100000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2321; UN2321
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-38-50/53
• Safety Statements: 23-37/39-60-61; R
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• Explode Limits: 6.6 %, 150 °F
• GHS Hazard statements: H302-H315-H410; H400-H410-H302-H315
• GHS Precautionary statements: P273-P501; P280-P302+P352-P321-P362-P301+P312-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2321 6.1/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%; 99% min
• Grade: analytical standard; anhydrous; CHROMASOLV®; HPLC; PESTANAL®, analytical standard; puriss.; ReagentPlus®
• Packaging: ampule of 5000 mg
• Impurities: <0.002% water; <0.005% water(100 mL pkg); <0.020% water; ≤1% 1,2,3-trichlorobenzene
• λ: H2O reference
• Empirical Formula (Hill Notation): C6H3Cl3

DETAILS

Sigma Aldrich - 36627

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 132047

Packaging
1 L in glass bottle
4 L in PVC coated
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 256412

Packaging
1, 2 L in glass bottle
4, 4×4 L in PVC coated
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 296104

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™