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Screening compounds

1-Nitro triptycene

CAS 2961-09-3Formula C20H13NO2Molar mass 299.33 g/mol
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1-Nitro triptycene chemical structure, C20H13NO2, CAS 2961-09-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2961-09-3
Formula
C20H13NO2
Molar mass
299.33 g/mol
HS code
290420
Category
Screening compounds

What is 1-Nitro triptycene?

Plain description, key identifiers and synonyms

1-Nitro triptycene is a chemical substance with the molecular formula C20H13NO2 and a molar mass of 299.33 g/mol. Its CAS registry number is 2961-09-3. The IUPAC name is 3-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CAS number
2961-09-3
Molecular formula
C20H13NO2
InChIKey
DHXMOTPZFJLSFZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H13NO2/c22-21(23)17-11-5-10-16-18-12-6-1-3-8-14(12)19(20(16)17)15-9-4-2-7-13(15)18/h1-11,18-19H
SMILES (canonical and isomeric)
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=C3C(=CC=C5)[N+](=O)[O-]

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
299.33 g/molcalc.
Exact mass
299.0946 Dacalc.
LogP (octanol/water)
4.58calc.
Topological polar surface area
43.14 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
1calc.
Heavy atoms
23calc.
Rings
6calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.1calc.
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, c1ccc2c(c1)C1c3ccccc3C2c2ccccc21

c1ccc2c(c1)C1c3ccccc3C2c2ccccc21

6 rings, 20 atoms, the Triptycene ring system.

58 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.

1-Nitro triptycene suppliers

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1-Nitro triptycene price

Indicative price range per kg from live supplier offers

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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

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 1-Nitro triptycene is traded under.

HS 2904.20Indicative HS code

Derivatives containing only nitro or only nitroso groups

World exports in 2024
$440M
+46.4% vs 2023, imports $463M
2019 to 2024
Top exporters
  1. Germany27.6%
  2. Poland17.1%
  3. Portugal16.0%
Top importers
  1. Belgium34.0%
  2. United States11.0%
  3. Germany9.1%
Reported customs values in USD, not prices.Full trade data

The HS code shown for 1-Nitro triptycene is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 1-Nitro triptycene, based on the data on this page

What is 1-Nitro triptycene?

1-Nitro triptycene is a chemical substance with the molecular formula C20H13NO2 and a molar mass of 299.33 g/mol. Its CAS registry number is 2961-09-3. The IUPAC name is 3-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.

What is the CAS number of 1-Nitro triptycene?

The CAS registry number of 1-Nitro triptycene is 2961-09-3.

What is the molecular formula and weight of 1-Nitro triptycene?

The molecular formula of 1-Nitro triptycene is C20H13NO2 and its molar mass is 299.33 g/mol.

What is 1-Nitro triptycene used for?

Known uses and roles of 1-Nitro triptycene include building blocks in research and laboratory and screening compounds in research and laboratory.

Is 1-Nitro triptycene hazardous?

No GHS hazard classification for 1-Nitro triptycene 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 1-Nitro triptycene?

1-Nitro triptycene is usually classified under HS code 290420 (Derivatives containing only nitro or only nitroso groups). This is indicative, confirm it with your customs broker before shipping.

Where can I buy 1-Nitro triptycene?

Post a free request on CompoundList and suppliers of 1-Nitro triptycene will send you quotes. Your contact details stay private until you accept a quote.

What is the price of 1-Nitro triptycene?

Suppliers quote 1-Nitro triptycene 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 1-Nitro triptycene

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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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