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Isotope-labelled compounds

Acedoben-d3

Also known as 4-[(2,2,2-trideuterioacetyl)amino]benzoic acid, 4-[(~2~H_3_)Ethanoylamino]benzoic acid, 4-(~2~H_3_)Ethanamidobenzoic acid

CAS 57742-39-9Formula C9H9NO3Molar mass 182.19 g/mol
1 supplier listed
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Acedoben-d3 chemical structure, C9H9NO3, CAS 57742-39-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
57742-39-9
Formula
C9H9NO3
Molar mass
182.19 g/mol
HS code
284590
Category
Isotope-labelled compounds

What is Acedoben-d3?

Plain description, key identifiers and synonyms

Acedoben-d3 is a chemical substance with the molecular formula C9H9NO3 and a molar mass of 182.19 g/mol. Its CAS registry number is 57742-39-9. The IUPAC name is 4-[(2,2,2-trideuterioacetyl)amino]benzoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[(2,2,2-trideuterioacetyl)amino]benzoic acid
CAS number
57742-39-9 CAS number cross-checked
Molecular formula
C9H9NO3
InChIKey
QCXJEYYXVJIFCE-FIBGUPNXSA-N
InChI
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/i1D3
Canonical SMILES
CC(=O)Nc1ccc(C(=O)O)cc1
Isomeric SMILES
[2H]C([2H])([2H])C(=O)NC1=CC=C(C=C1)C(=O)O

Synonyms

  • 4-[(2,2,2-trideuterioacetyl)amino]benzoic acid
  • 4-[(~2~H_3_)Ethanoylamino]benzoic acid
  • 4-(~2~H_3_)Ethanamidobenzoic acid
  • 4-[(2,2,2-d3)acetamido]benzoic acid
  • 4-[(2,2,2-?H?)acetamido]benzoic acid

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
182.19 g/molcalc.
Exact mass
182.0771 Dacalc.
LogP (octanol/water)
1.34calc.
Topological polar surface area
66.4 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
2calc.
Heavy atoms
13calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.11calc.
Formal charge
0calc.
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.

Acedoben-d3 suppliers

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Where suppliers are based

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Acedoben-d3 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

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 Acedoben-d3 is traded under.

HS 2845.90Indicative HS code

Compounds, inorganic or organic, of such isotopes, whether or not chemically defined

World exports in 2024
$2.67B
+19.0% vs 2023, imports $1.67B
2019 to 2024
Top exporters
  1. Ireland55.3%
  2. Hong Kong11.8%
  3. United States10.7%
Top importers
  1. China24.3%
  2. Ireland21.9%
  3. South Korea13.3%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Acedoben-d3 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Acedoben-d3, based on the data on this page

What is Acedoben-d3?

Acedoben-d3 is a chemical substance with the molecular formula C9H9NO3 and a molar mass of 182.19 g/mol. Its CAS registry number is 57742-39-9. The IUPAC name is 4-[(2,2,2-trideuterioacetyl)amino]benzoic acid.

What is the CAS number of Acedoben-d3?

The CAS registry number of Acedoben-d3 is 57742-39-9.

What is the molecular formula and weight of Acedoben-d3?

The molecular formula of Acedoben-d3 is C9H9NO3 and its molar mass is 182.19 g/mol.

What is Acedoben-d3 used for?

Known uses and roles of Acedoben-d3 include isotope-labelled compounds in research and laboratory.

Is Acedoben-d3 hazardous?

No GHS hazard classification for Acedoben-d3 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 Acedoben-d3?

Acedoben-d3 is usually classified under HS code 284590 (Isotopes other than those of heading 2844, compounds, inorganic or organic, of such…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Acedoben-d3?

CompoundList lists 1 supplier of Acedoben-d3 in United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Acedoben-d3?

Suppliers quote Acedoben-d3 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 Acedoben-d3

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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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