1,2,4,5-tetrachlorobenzene

• ChemBase ID: 151494
• Molecular Formular: C6H2Cl4
• Molecular Mass: 215.89208
• Monoisotopic Mass: 213.89106078
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
• InChIKey: JHBKHLUZVFWLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrachlorobenzene
• IUPAC Traditional name: 1,2,4,5-tetrachlorobenzene
• Synonyms: 1,2,4,5-Tetrachlorobenzene; 1,2,4,5-Tetrachlorobenzene; 1,2,4,5-四氯苯

Database IDs

• CAS Number: 95-94-3
• EC Number: 202-466-2
• MDL Number: MFCD00000549
• Beilstein Number: 1618315
• PubChem SID: 24867741; 24861202; 24848038; 162245647
• PubChem CID: 7270

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3894243
• LogD (pH = 7.4): 4.3894243
• Log P: 4.3894243
• Molar Refractivity: 45.2772 cm^3
• Polarizability: 18.034851 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.); 138-142°C
• Boiling Point: 240-246 °C(lit.); 245°C
• Flash Point: 155°C(311°F); 160 °C; 320 °F
• Density: 1.86

Safety Information

• RTECS: DB9450000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-51/53; 22-50/53
• Safety Statements: 26-36-61; 36-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H400-H410; H302-H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C6H2Cl4

DETAILS

Sigma Aldrich - 131857

Packaging
5, 250 g in glass bottle

Sigma Aldrich - 34379

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