1-Nitropyrene - ≥98% , CAS No.5522-43-0

CAS: 5522-43-0 Cat. No.: N159519 Molecular Weight: 247.25 Beilstein Registry Number: 5694 EC Number: 226-868-2
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
NSC 81340 | D71007 | DTXSID6020983 | EINECS 226-868-2 | BIDD:ER0532 | CHEBI:34107 | NCIOpen2_004479 | TD1665I8Q4 | MFCD00004138 | Pyrene, 1-nitro- | FT-0658253 | N0419 | 1-Nitropyrene, 99% | Pyrene, 1-nitro-; 1-Nitropyrene; 3-Nitropyrene; NSC 81340 | DTXC
Storage
Room temperature
Shipped In
Normal
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
200mg
N159519-200mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$9.90
1g
N159519-1g
5
$15.90
5g
N159519-5g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$49.90
25g
N159519-25g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$169.90
100g
N159519-100g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$611.90
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 5 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
NSC 81340 | D71007 | DTXSID6020983 | EINECS 226-868-2 | BIDD:ER0532 | CHEBI:34107 | NCIOpen2_004479 | TD1665I8Q4 | MFCD00004138 | Pyrene, 1-nitro- | FT-0658253 | N0419 | 1-Nitropyrene, 99% | Pyrene, 1-nitro-; 1-Nitropyrene; 3-Nitropyrene; NSC 81340 | DTXC
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
Potent mutagen, carcinogen, environmental pollutant.
Storage
Room temperature
Shipped In
Normal
Purity
≥98%
Names and Identifiers
Pubchem Sid488182720
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/488182720
Canonical SmilesC1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
IUPAC Name1-nitropyrene
InChIKeyALRLPDGCPYIVHP-UHFFFAOYSA-N
INCHI1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
Isomeric SMILES C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
RTECS UR2480000
UN Number 2811
Packing Group I
Molecular Weight 247.25
Beilstein 5694
Reaxy-Rn 1882811
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1882811&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassPyrenes
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentPyrenes
Alternative Parents Phenanthrenes and derivatives  Nitronaphthalenes  Nitroaromatic compounds  Propargyl-type 1,3-dipolar organic compounds  Organic oxoazanium compounds  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic homopolycyclic compounds
Substituents Pyrene - Phenanthrene - 1-nitronaphthalene - 2-nitronaphthalene - Naphthalene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
External Descriptors nitroarene
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Ppard Peroxisome proliferator-activated receptor delta (358 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

11 results found

Lot NumberCertificate TypeDateItem
K2505453Certificate of AnalysisNov 13, 2025 N159519
B2627181Certificate of AnalysisNov 12, 2025 N159519
K2510661Certificate of AnalysisNov 12, 2025 N159519
K2510662Certificate of AnalysisNov 12, 2025 N159519
K2510664Certificate of AnalysisNov 12, 2025 N159519
K2505454Certificate of AnalysisNov 10, 2025 N159519
L2106402Certificate of AnalysisSep 09, 2025 N159519
H2126136Certificate of AnalysisJun 11, 2025 N159519
E1921168Certificate of AnalysisMar 08, 2023 N159519
B2309046Certificate of AnalysisFeb 16, 2023 N159519
D2323776Certificate of AnalysisAug 31, 2021 N159519

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Chemical and Physical Properties
SolubilityInsoluble in water; Degree of Solubility in water: 0.0118 mg/l 25 °C; Very soluble in Ether; Soluble in Toluene,Tetrahydrofuran,Ethanol,Benzene
Melt Point(°C)153-155°C
Molecular Weight247.250 g/mol
XLogP35.000
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass247.063 Da
Monoisotopic Mass247.063 Da
Topological Polar Surface Area45.800 Ų
Heavy Atom Count19
Formal Charge0
Complexity377.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
References
1. Ke Min, Yong Li, Yue Lin, Xuezhi Yang, Zigu Chen, Bo Chen, Ming Ma, Qian Liu, Guibin Jiang.  (2022)  Mass Spectrometry Imaging Strategy for In Situ Quantification of Soot in Size-Segregated Air Samples.  ANALYTICAL CHEMISTRY,      [PMID:36301736] [10.1021/acs.analchem.2c01443]
2. Mengya Zhang, Yue Tian, Anxin Jiao, Hui Ma, Chang Wang, Linqi Zheng, Shuang Li, Ming Chen.  (2022)  Synergistic double laser beam-boosted liquid-NIR-SERS for ultralow detection of non-adsorptive polycyclic aromatic hydrocarbons in lake water.  Nanophotonics,  11  (12): (2875-2889).  [PMID:] [10.1515/nanoph-2022-0010]
3. Yue Lin, Xiu Huang, Yongchun Liu, Dong Cao, Dawei Lu, Zeming Feng, Qian Liu, Zhenyu Lin, Guibin Jiang.  (2021)  Identification, Quantification, and Imaging of the Biodistribution of Soot Particles by Mass Spectral Fingerprinting.  ANALYTICAL CHEMISTRY,      [PMID:33881821] [10.1021/acs.analchem.0c05180]
4. Qingwen Tao, Pu Ma, Beining Chen, Xiaolei Qu, Heyun Fu.  (2024)  Hierarchically spherical assembly of carbon nanorods derived from metal-organic framework as solid-phase microextraction coating for nitrated polycyclic aromatic hydrocarbon analysis.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39255650] [10.1016/j.chroma.2024.465352]
5. Zhuo Chen, Zhiyang Lu, Weijun Tian, Bingkun Liu, Bingjie Huo, Jing Zhao, Mengyuan Zou, Ruijuan Zhang, Xinran Yu, Xinbo Wang.  (2025)  Photocatalytic degradation of Pyrene and derivatives by Ag3PO4/BiOBr supported on Ni foam.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.131730]
Solution Calculators
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