pentachlorophenol

• ChemBase ID: 104481
• Molecular Formular: C6HCl5O
• Molecular Mass: 266.33654
• Monoisotopic Mass: 263.84700305
• SMILES: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• Canonical SMILES: Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorophenol
• IUPAC Traditional name: permite
• Synonyms: Pentachlorophenol; Pentachlorophenol solution; Chlorophen; Lauxtol; 2,3,4,5,6-Pentachlorophenol; Pentachlorophenate; PENTACHLOROPHENOL; Santophen; Pentachloron; Chlon; Dowicide 7, Pentacon; Penwan; Sinituhn; Penta; 1-Hydroxy-2,3,4,5,6-pentachlorobenzene; 1-Hydroxypentachlorobenzene; Chlorophenasic Acid; Dowicide 7; Dowicide EC 7; Dura Treet II; EP 30; EP 30 (pesticide); Fungifen; Grundier Arbezol; Liroprem; NSC 263497; PCP; PCP (pesticide); PKhF; Penchlorol; Penton 70; Pentor 70; Perchlorophenol; Permasan; Pol Nu; Preventol P; Santophen 20; Satophen; Witophen P; Woodtreat A; 2,3,4,5,6-pentachlorophenol; 五氯苯酚; 五氯苯酚 溶液

Database IDs

• CAS Number: 87-86-5
• EC Number: 201-778-6
• MDL Number: MFCD00002162
• Beilstein Number: 1285380
• PubChem SID: 24898341; 24862595; 24864934; 24872227; 162092725; 24899278
• PubChem CID: 992
• CHEBI ID: 17642
• CHEMBL: 75967
• Chemspider ID: 967
• KEGG ID: C02575
• Unique Ingredient Identifier: D9BSU0SE4T
• Wikipedia Title: Pentachlorophenol

CALCULATED PROPERTIES

• Acid pKa: 4.982652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.069792
• LogD (pH = 7.4): 2.7910223
• Log P: 4.6899037
• Molar Refractivity: 52.0629 cm^3
• Polarizability: 20.81 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.020 g/L at 30 °C in water; Chloroform; Methanol
• Apperance: White crystalline solid; White Solid
• Melting Point: 165-180 °C(lit.); 188 - 191°C; 188 °C; 188°C; 188-190°C; 190–191 °C
• Boiling Point: 309–310 °C (dec.); 310 °C; 310 °C(lit.); 310°C
• Flash Point: 11 °C; 48.2 °F; 51.8 °F; 9 °C
• Density: 1.978 g/cm^3 at 22 °C; 1.978 g/mL at 25 °C(lit.); 1.987 at 20 °C (water = 1)
• Vapor Pressure: 0.00011 mm Hg at 20 °C; 40 mmHg ( 211.2 °C)
• Vapor Density: 9.2 (vs air); 9.20 (air = 1)
• Hydrophobicity(logP): 4.714

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: SM6300000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Highly toxic (T+)
• UN Number: 1230; 3155
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-51/53; 11-23/24/25-39/23/24/25-52/53; 24/25-26-36/37/38-40-50/53; R:24/25-26-36/37/38-40-50/53
• Safety Statements: 16-36/37-45-61; 22-36/37-45-52-60-61; 7-16-36/37-45; R; S:22-45-60-61-36/37
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370-H411; H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H412; H301 + H311-H315-H319-H330-H335-H351-H410; H301-H311-H315-H319-H330-H335-H351-H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P260-P273-P280-P284-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 3155 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Concentration: 100 ng/μL in methanol; 500 μg/mL in methanol; 5000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL; ampule of 1000 mg
• Linear Formula: C6Cl5OH

DETAILS

MP Biomedicals - 05218397

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P2604

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 36594

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

Toronto Research Chemicals - P238100

Used as insecticide for terminate control; pre-harvest defoliant; general herbicide. Antimicrobial preservative and fungicide for wood, wood products, starches, textiles, paints, adhesives, leather, pulp, paper, industrial waste systems, building material

REFERENCES

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)