4-Nitropyrene
Also known as Pyrene, 4-nitro-, Pyrene, 4-nitro-, 4-Nitropyrene, 4-Nitropyrene [Nitroarenes]
Key facts
What buyers check first
- CAS number
- 57835-92-4
- Formula
- C16H9NO2
- Appearance
- Orange needles from methyl carbonate/methanol
- Melting point
- 190 to 192
- HS code
- 290420
- Category
- Aromatic building blocks
What is 4-Nitropyrene?
Plain description, key identifiers and synonyms
4-Nitropyrene is a member of pyrenes.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 4-nitropyrene
- CAS number
- 57835-92-4 CAS number cross-checked
- EC number
- 678-310-6
- Molecular formula
- C16H9NO2
- UNII
- XOT1408EDI
- MDL number
- MFCD00215955
- InChIKey
- UISKIUIWPSPSAV-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
- SMILES (canonical and isomeric)
- C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)[N+](=O)[O-]
Synonyms
- Pyrene, 4-nitro-
- Pyrene, 4-nitro-, 4-Nitropyrene
- 4-Nitropyrene [Nitroarenes]
- Nitropyrene, 4-
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
| Appearance | Orange needles from methyl carbonate/methanolexp.Measured value |
|---|---|
| Melting point | 190 to 192exp.Measured value |
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 | 247.25 g/molcalc.Computed value |
|---|---|
| Exact mass | 247.0633 Dacalc.Computed value |
| LogP (octanol/water) | 4.49calc.Computed value |
| Topological polar surface area | 43.14 Ųcalc.Computed value |
| Hydrogen bond donors | 0calc.Computed value |
| Hydrogen bond acceptors | 2calc.Computed value |
| Rotatable bonds | 1calc.Computed value |
| Heavy atoms | 19calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0calc.Computed value |
| Formal charge | 0calc.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
c1cc2ccc3cccc4ccc(c1)c2c34
4 rings, 16 atoms, the Pyrene ring system.
630 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H351Suspected of causing cancer.
Precautionary statements (5)
- P203Obtain, read and follow all safety instructions before use.
- P280Wear protective gloves, protective clothing, eye protection and face protection.
- P318If exposed or concerned, get medical advice.
- P405Store locked up.
- P501Dispose of contents and container in accordance with local regulations.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Full safety data and first aid4-Nitropyrene suppliers
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4-Nitropyrene 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
4-Nitropyrene is used only as a laboratory chemical. There is no evidence that 4-nitropyrene has ever been used for commercial applications.
Industries and functions
Pharmacology
4-Nitropyrene is a synthetic, orange needle-shaped solid that is that is practically insoluble in water and soluble in diethyl ether, acetone, ethanol, benzene and toluene. It is not used for any commercial applications and is used only for research purposes. When heated to decomposition, 4-nitropyrene emits toxic fumes of nitrogen oxides. 4-Nitropyrene is found in particulate emissions from combustion products, of which diesel exhaust is the principle source. The primary route of potential human exposure to 4-nitropyrene is inhalation. Low concentrations of 6-nitrochrysene have been found in ambient airborne particulates. It is reasonably anticipated to be a human carcinogen. (NCI05)
How it is made
Electrophilic nitration of pyrene
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 4-Nitropyrene is traded under.
Derivatives containing only nitro or only nitroso groups
- Belgium34.0%
- United States11.0%
- Germany9.1%
The HS code shown for 4-Nitropyrene 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
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
Same formula isomers
Different compounds that share this molecular formula
![6H-[1]Benzopyrano[4,3-b]quinolin-6-one chemical structure, C16H9NO2, CAS 5100-81-2](/s/BYLOQNYQAMIHJQ-UHFFFAOYSA-N.svg)
![1H-Naphtho[2,3-f]isoindole-1,3(2H)-dione chemical structure, C16H9NO2, CAS 6705-69-7](/s/WURUEAGEEANDFN-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about 4-Nitropyrene, based on the data on this page
What is 4-Nitropyrene?
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What is the molecular formula and weight of 4-Nitropyrene?
What is 4-Nitropyrene used for?
Is 4-Nitropyrene hazardous?
What is the HS code of 4-Nitropyrene?
Where can I buy 4-Nitropyrene?
What is the price of 4-Nitropyrene?
Guides for buyers
Practical guides that help when you source, ship or handle 4-Nitropyrene
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, SafetyGHS pictograms, signal words and hazard statements explainedA practical guide to the nine GHS pictograms, the signal words Danger and Warning, H and P statements, and how to read a chemical label in seconds.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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