1,2,3,4,5-pentachloro-6-nitrobenzene

• ChemBase ID: 80337
• Molecular Formular: C6Cl5NO2
• Molecular Mass: 295.3347
• Monoisotopic Mass: 292.83716665
• SMILES: [N+](=O)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O-]
• Canonical SMILES: Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
• InChIKey: LKPLKUMXSAEKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentachloro-6-nitrobenzene
• IUPAC Traditional name: pentachloronitrobenzene
• Synonyms: PENTACHLORONITROBENZENE; 1,2,3,4,5-pentachloro-6-nitrobenzene; Pentachloronitrobenzene; PCNB; quintozene; Quintozene solution; Pentachloronitrobenzene; Quintozene; 土粒散; 五氯硝基苯; 硝基五氯苯 溶液; 五氯硝基苯; 硝基五氯苯

Database IDs

• CAS Number: 82-68-8
• EC Number: 201-435-0; 200-659-6
• MDL Number: MFCD00007065
• Beilstein Number: 1914324
• PubChem SID: 24867995; 162067457; 24898950; 24898935; 24869365; 24898289; 24869195
• PubChem CID: 6720
• CHEMBL: 468759
• Chemspider ID: 6464
• Wikipedia Title: Pentachloronitrobenzene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9334536
• LogD (pH = 7.4): 4.9334536
• Log P: 4.9334536
• Molar Refractivity: 56.4025 cm^3
• Polarizability: 22.263044 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.44 mg/L in water; slightly soluble in alcohols
• Apperance: light yellow; off-white or yellow crystals; off-white to tan crystalline powder; powder
• Melting Point: 140-143 °C(lit.); 142 - 143°C; 144°C; 44°C
• Boiling Point: 328 °C, decomposes; 328°C
• Flash Point: 11 °C; 51.8 °F
• Hydrophobicity(logP): 4.93

Safety Information

• RTECS: DA6650000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 1; 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 11-23/24/25-39/23/24/25; 43-50/53; R:22-43-36/37/38
• Safety Statements: 13-24-37-60-61; 7-16-36/37-45; S:24/25-26-36/37/39
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H317-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥94%; ≥94% (GC); 95%; 95+%; 98%; 99% (GC)
• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Suitability: plant cell culture tested
• Empirical Formula (Hill Notation): C6Cl5NO2

DETAILS

MP Biomedicals - 05220907

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P8556

Application
Pentachloronitrobenzene (PCNB) is used as a fungicide to suppress the growth of fungi in selective culture media such as Nash and Snyder medium (NS).
Protocols & Applications
Antibiotic Selector for application, solubility, solution stability, working concentration, and mode of action information

Sigma Aldrich - 45653

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

Sigma Aldrich - P2205

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 45900

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