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Phenols

Pentachlorophenolate

Also known as 2,3,4,5,6-pentachlorophenolate, pentachlorophenoxide, pentachlorophenolate anion

CAS 46012-02-6Formula C6Cl5O-Molar mass 265.33 g/mol
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Pentachlorophenolate chemical structure, C6Cl5O-, CAS 46012-02-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
46012-02-6
Formula
C6Cl5O-
Molar mass
265.33 g/mol
HS code
290811
Category
Phenols

What is Pentachlorophenolate?

Plain description, key identifiers and synonyms

Pentachlorophenolate is a phenolate anion that is the conjugate base of pentachlorophenol, major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2,3,4,5,6-pentachlorophenolate
CAS number
46012-02-6
Molecular formula
C6Cl5O-
InChIKey
IZUPBVBPLAPZRR-UHFFFAOYSA-M
InChI
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1
SMILES (canonical and isomeric)
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]

Synonyms

  • 2,3,4,5,6-pentachlorophenolate
  • pentachlorophenoxide
  • pentachlorophenolate anion
  • pentachlorophenolate(1-)
  • 2,3,4,5,6-pentachlorobenzen-1-olate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
265.33 g/molcalc.
Exact mass
262.8397 Dacalc.
LogP (octanol/water)
4.03calc.
Topological polar surface area
23.06 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
0calc.
Heavy atoms
12calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0calc.
Formal charge
-1calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccccc1

c1ccccc1

1 ring, 6 atoms, the Benzene ring system.

485,677 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Pentachlorophenolate suppliers

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Pentachlorophenolate price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Roles

  • animal metabolite
  • eukaryotic metabolite
  • human metabolite
  • human xenobiotic metabolite
  • mammalian metabolite
  • metabolite
  • xenobiotic metabolite

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Pentachlorophenolate is traded under.

HS 2908.11Indicative HS code

Pentachlorophenol (ISO)

World exports in 2024
$543K
−5.3% vs 2023, imports $382K
2019 to 2024
Top exporters
  1. Netherlands72.3%
  2. France * partner reported12.7%
  3. Italy5.9%
Top importers
  1. France * partner reported37.4%
  2. Germany21.3%
  3. Netherlands13.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Pentachlorophenolate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Pentachlorophenolate, based on the data on this page

What is Pentachlorophenolate?

Pentachlorophenolate is a phenolate anion that is the conjugate base of pentachlorophenol, major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol.

What is the CAS number of Pentachlorophenolate?

The CAS registry number of Pentachlorophenolate is 46012-02-6.

What is the molecular formula and weight of Pentachlorophenolate?

The molecular formula of Pentachlorophenolate is C6Cl5O- and its molar mass is 265.33 g/mol.

What is Pentachlorophenolate used for?

Known uses and roles of Pentachlorophenolate include building blocks in research and laboratory, screening compounds in research and laboratory, animal metabolite, eukaryotic metabolite, human metabolite and 4 more.

Is Pentachlorophenolate hazardous?

No GHS hazard classification for Pentachlorophenolate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Pentachlorophenolate?

Pentachlorophenolate is usually classified under HS code 290811 (Pentachlorophenol (ISO)). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Pentachlorophenolate?

Post a free request on CompoundList and suppliers of Pentachlorophenolate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Pentachlorophenolate?

Suppliers quote Pentachlorophenolate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Pentachlorophenolate

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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