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Aromatic building blocks

PR-104A

Also known as PR 104A, SN 27858, 3,5-Dinitrobenzamide nitrogen mustard

CAS 680199-06-8Formula C14H19BrN4O9SMolar mass 499.30 g/mol
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PR-104A chemical structure, C14H19BrN4O9S, CAS 680199-06-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
680199-06-8
Formula
C14H19BrN4O9S
Molar mass
499.30 g/mol
HS code
292429
Category
Aromatic building blocks

What is PR-104A?

Plain description, key identifiers and synonyms

PR-104A is a chemical substance with the molecular formula C14H19BrN4O9S and a molar mass of 499.30 g/mol. Its CAS registry number is 680199-06-8. The IUPAC name is 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CAS number
680199-06-8
Molecular formula
C14H19BrN4O9S
UNII
397986RF9L
InChIKey
AZICEEZSDKZDHX-UHFFFAOYSA-N
InChI
InChI=1S/C14H19BrN4O9S/c1-29(26,27)28-7-5-17(4-2-15)13-11(14(21)16-3-6-20)8-10(18(22)23)9-12(13)19(24)25/h8-9,20H,2-7H2,1H3,(H,16,21)
SMILES (canonical and isomeric)
CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO

Synonyms

  • PR 104A
  • SN 27858
  • 3,5-Dinitrobenzamide nitrogen mustard
  • 2-((2-Bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
  • 2-(N-(2-Bromoethyl)-2-(((2-hydroxyethyl)amino)carbonyl)-4,6-dinitroanilino)ethyl methanesulfonate
  • Benzamide, 2-((2-bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-N-(2-hydroxyethyl)-3,5-dinitro-
  • 2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethyl methanesulfonate
  • 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
  • 2-((2-bromoethyl)-2-{[(2-hydroxyethyl)amino]carbonyl}-4,6-dinitroanilino)ethyl methanesulfonate
  • 2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethylmethanesulfonate

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
499.30 g/molcalc.
Exact mass
498.0056 Dacalc.
LogP (octanol/water)
0.4calc.
Topological polar surface area
182.2 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
12calc.
Heavy atoms
29calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.5calc.
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.

PR-104A suppliers

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PR-104A 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 PR-104A is traded under.

HS 2924.29Indicative HS code

Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other

World exports in 2024
$5.69B
−5.1% vs 2023, imports $5.8B
2019 to 2024
Top exporters
  1. China32.3%
  2. Switzerland * partner reported13.6%
  3. Norway * partner reported12.8%
Top importers
  1. United States15.9%
  2. Ireland15.8%
  3. Germany11.9%

* Partner reported figures, a lower bound.

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

The HS code shown for PR-104A is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about PR-104A, based on the data on this page

What is PR-104A?

PR-104A is a chemical substance with the molecular formula C14H19BrN4O9S and a molar mass of 499.30 g/mol. Its CAS registry number is 680199-06-8. The IUPAC name is 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate.

What is the CAS number of PR-104A?

The CAS registry number of PR-104A is 680199-06-8.

What is the molecular formula and weight of PR-104A?

The molecular formula of PR-104A is C14H19BrN4O9S and its molar mass is 499.30 g/mol.

What is PR-104A used for?

Known uses and roles of PR-104A include building blocks in research and laboratory.

Is PR-104A hazardous?

No GHS hazard classification for PR-104A 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 PR-104A?

PR-104A is usually classified under HS code 292429 (Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy PR-104A?

Post a free request on CompoundList and suppliers of PR-104A will send you quotes. Your contact details stay private until you accept a quote.

What is the price of PR-104A?

Suppliers quote PR-104A 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 PR-104A

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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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