1,2,3,4,5-pentachlorobenzene

• ChemBase ID: 128855
• Molecular Formular: C6HCl5
• Molecular Mass: 250.33714
• Monoisotopic Mass: 247.85208843
• SMILES: c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
• InChIKey: CEOCDNVZRAIOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentachlorobenzene
• IUPAC Traditional name: pentachlorobenzene
• Synonyms: Pentachlorobenzene; U - Pentachlorobenzene; PeCB; Pentachlorobenzene; 1,2,3,4,5-pentachlorobenzene; 五氯苯

Database IDs

• CAS Number: 608-93-5
• EC Number: 231-102-5; 602-074-00-5; 210-172-0
• MDL Number: MFCD00134051; MFCD00000539
• Beilstein Number: 1911550
• PubChem SID: 24862032; 24848006; 162223158
• PubChem CID: 11855
• CHEMBL: 44628
• Wikipedia Title: Pentachlorobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.993469
• LogD (pH = 7.4): 4.993469
• Log P: 4.993469
• Molar Refractivity: 50.082 cm^3
• Polarizability: 20.07231 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.68 mg/L in water
• Apperance: White or colorless crystals
• Melting Point: 180 °C(lit.); 84 - 87°C; 84-87 °C(lit.); 86 °C
• Boiling Point: 1342 °C(lit.); 275-277 °C; 275-277 °C(lit.)
• Density: 0.534 g/mL at 25 °C(lit.); 1.609 g/mL at 25 °C(lit.); 1.8 g/cm^3
• Hydrophobicity(logP): 5.347
• Resistivity: 9.446 μΩ-cm, 20°C

Safety Information

• RTECS: DA6640000; OJ5540000
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1391; 3077
• German water hazard class: 2; 3
• Hazard Class: 4.3; 9
• Packing Group: 1; 3
• Risk Statements: 11-22-50/53; 14/15-34; R11 R22 R50/53
• Safety Statements: 41-46-50-60-61; 8-43.12-45; S2 S41 S46 S50 S60 S61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• LD50: rat: 1080 mg/kg; mouse: 1175 mg/kg
• GHS Hazard statements: H228-H302-H410
• GHS Precautionary statements: P210-P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1391 4.3/PG 1; UN 3077 9/PG 3

Product Information

• Purity: 95%; 98%; 99.95%
• Concentration: ~30 wt % dispersion in mineral oil
• Grade: PESTANAL®, analytical standard
• Linear Formula: HC6Cl5; Li

DETAILS

Sigma Aldrich - 131326

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 35886

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