sodium pentachlorobenzen-1-olate

• ChemBase ID: 139235
• Molecular Formular: C6Cl5NaO
• Molecular Mass: 288.31837
• Monoisotopic Mass: 285.8289473
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O-].[Na+]
• Canonical SMILES: Clc1c([O-])c(Cl)c(c(c1Cl)Cl)Cl.[Na+]
• InChI: InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
• InChIKey: HCJLVWUMMKIQIM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pentachlorobenzen-1-olate
• IUPAC Traditional name: sodium pentachlorophenate
• Synonyms: Pentachlorophenol sodium salt; 五氯苯酚 钠盐

Database IDs

• CAS Number: 131-52-2
• EC Number: 205-025-2
• MDL Number: MFCD00002163
• Beilstein Number: 3639137
• PubChem SID: 24886998; 162233483
• PubChem CID: 23663539

CALCULATED PROPERTIES

• Acid pKa: 4.982652
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.069792
• LogD (pH = 7.4): 2.7910223
• Log P: 4.6899037
• Molar Refractivity: 62.6132 cm^3
• Polarizability: 20.49817 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• RTECS: SM6490000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2567
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-26-36/37/38-40-50/53
• Safety Statements: 22-28-36/37-45-52-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H330-H335-H351-H410
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 2567 6.1/PG 2

Product Information

• Purity: ≥80% (HPLC/NT)
• Grade: technical
• Impurities: ≤15% water
• Empirical Formula (Hill Notation): C6Cl5NaO

DETAILS

Sigma Aldrich - 76480

Other Notes
Sales restrictions may apply
Packaging
100 g in poly bottle