Phenolate
Also known as phenoxide, phenoxide anion, Phenol, ion(1-) (VAN)
Key facts
What buyers check first
What is Phenolate?
Plain description, key identifiers and synonyms
Phenolate is a phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenol.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- phenoxide
- CAS number
- 3229-70-7 CAS number cross-checked
- Molecular formula
- C6H5O-
- InChIKey
- ISWSIDIOOBJBQZ-UHFFFAOYSA-M
- InChI
- InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1
- SMILES (canonical and isomeric)
- C1=CC=C(C=C1)[O-]
Synonyms
- phenoxide
- phenoxide anion
- Phenol, ion(1-) (VAN)
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 | 93.11 g/molcalc.Computed value |
|---|---|
| Exact mass | 93.0346 Dacalc.Computed value |
| LogP (octanol/water) | 0.76calc.Computed value |
| Topological polar surface area | 23.06 Ųcalc.Computed value |
| Hydrogen bond donors | 0calc.Computed value |
| Hydrogen bond acceptors | 1calc.Computed value |
| Rotatable bonds | 0calc.Computed value |
| Heavy atoms | 7calc.Computed value |
| Rings | 1calc.Computed value |
| Aromatic rings | 1calc.Computed value |
| Fraction sp3 carbons | 0calc.Computed value |
| Formal charge | -1calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
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.
Phenolate suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Phenolate can send you quotes. Your contact details stay private until you accept a quote.
Phenolate price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
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 Phenolate is traded under.
Phenol (hydroxybenzene) and its salts
- United States16.6%
- Thailand14.5%
- Saudi Arabia14.2%
- Netherlands16.8%
- Germany14.0%
- China11.4%
The HS code shown for Phenolate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
Frequently asked questions
Quick answers about Phenolate, based on the data on this page
What is Phenolate?
What is the CAS number of Phenolate?
What is the molecular formula and weight of Phenolate?
What is Phenolate used for?
Is Phenolate hazardous?
What is the HS code of Phenolate?
Where can I buy Phenolate?
What is the price of Phenolate?
Guides for buyers
Practical guides that help when you source, ship or handle Phenolate
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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