WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 591644

CAS#: 86-57-7

Description: 1-Nitronaphthalene is a biochemical.

Chemical Structure

CAS# 86-57-7

Theoretical Analysis

MedKoo Cat#: 591644
Name: 1-Nitronaphthalene
CAS#: 86-57-7
Chemical Formula: C10H7NO2
Exact Mass: 173.05
Molecular Weight: 173.170
Elemental Analysis: C, 69.36; H, 4.07; N, 8.09; O, 18.48

Price and Availability

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100g USD 220 2 Weeks
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Synonym: 1-Nitronaphthalene; AI3-00477; AI3 00477; AI300477

IUPAC/Chemical Name: 1-Nitronaphthalene


InChi Code: InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

SMILES Code: O=[N+](C1=C2C=CC=CC2=CC=C1)[O-]

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 173.17 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
In vitro protocol:
In vivo protocol:

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1: Yang M, Zhang T, Xue J, Zheng X. Ab Initio Study of Decay Dynamics of 1-Nitronaphthalene Initiated from the S(2)(ππ* + n(NO)π*) State. J Phys Chem A. 2018 Mar 15;122(10):2732-2738. doi: 10.1021/acs.jpca.7b11003. Epub 2018 Feb 28. PubMed PMID: 29488758.

2: Majerz I, Dziembowska T. Aromaticity of peri- and para-Substituted Naphthalene-1-carbaldehyde. Comparison with 1-Nitronaphthalene. J Phys Chem A. 2017 Apr 6;121(13):2627-2635. doi: 10.1021/acs.jpca.6b11926. Epub 2017 Mar 23. PubMed PMID: 28281756.

3: Huang Z, Zhang Q, Wang W. Mechanical and kinetic study on gas-phase formation of dinitro-naphthalene from 1- and 2-nitronaphthalene. Chemosphere. 2016 Aug;156:101-110. doi: 10.1016/j.chemosphere.2016.04.108. Epub 2016 May 9. PubMed PMID: 27174822.

4: Ito K, Ito M, Onduka T, Ohta K, Torii T, Hano T, Mochida K, Ohkubo N, Miura T, Fujii K. Differences in the ability of two marine annelid species, Thalassodrilides sp. and Perinereis nuntia, to detoxify 1-nitronaphthalene. Chemosphere. 2016 May;151:339-44. doi: 10.1016/j.chemosphere.2016.02.026. Epub 2016 Mar 15. PubMed PMID: 26950025.

5: Deng K, Wong TY, Wang Y, Leung EM, Chan W. Combination of precolumn nitro-reduction and ultraperformance liquid chromatography with fluorescence detection for the sensitive quantification of 1-nitronaphthalene, 2-nitrofluorene, and 1-nitropyrene in meat products. J Agric Food Chem. 2015 Apr 1;63(12):3161-7. doi: 10.1021/acs.jafc.5b00523. Epub 2015 Mar 19. PubMed PMID: 25763600.

6: Karagiannidou EG, Bekiari ET, Vastardi EI. A Validated RP-HPLC Method for the Analysis of 1-Fluoronaphthalene and Its Process-Related Impurities. J Chromatogr Sci. 2015 Sep;53(8):1296-302. doi: 10.1093/chromsci/bmv006. Epub 2015 Feb 23. PubMed PMID: 25713107.

7: Onduka T, Ojima D, Ito K, Mochida K, Koyama J, Fujii K. Reproductive toxicity of 1-nitronaphthalene and 1-nitropyrene exposure in the mummichog, Fundulus heteroclitus. Ecotoxicology. 2015 Apr;24(3):648-56. doi: 10.1007/s10646-014-1412-6. Epub 2015 Jan 9. PubMed PMID: 25573786.

8: Sim J, Yim H, Ko N, Choi SB, Oh Y, Park HJ, Park S, Kim J. Gas adsorption properties of highly porous metal-organic frameworks containing functionalized naphthalene dicarboxylate linkers. Dalton Trans. 2014 Dec 28;43(48):18017-24. doi: 10.1039/c4dt02300e. PubMed PMID: 25351165.

9: Giussani A. Toward the Understanding of the Photophysics and Photochemistry of 1-Nitronaphthalene under Solar Radiation: The First Theoretical Evidence of a Photodegradation Intramolecular Rearrangement Mechanism Involving the Triplet States. J Chem Theory Comput. 2014 Sep 9;10(9):3987-95. doi: 10.1021/ct500395f. PubMed PMID: 26588542.

10: Garcia KO, Teixeira EC, Agudelo-Castañeda DM, Braga M, Alabarse PG, Wiegand F, Kautzmann RM, Silva LF. Assessment of nitro-polycyclic aromatic hydrocarbons in PM₁ near an area of heavy-duty traffic. Sci Total Environ. 2014 May 1;479-480:57-65. doi: 10.1016/j.scitotenv.2014.01.126. Epub 2014 Feb 15. PubMed PMID: 24534699.

11: Jirošová A, Majer P, Jančařík A, Dolejšová K, Tykva R, Sobotník J, Jiroš P, Hanus R. Sphinganine-like biogenesis of (E)-1-nitropentadec-1-ene in termite soldiers of the genus Prorhinotermes. Chembiochem. 2014 Mar 3;15(4):533-6. doi: 10.1002/cbic.201300665. Epub 2014 Jan 23. PubMed PMID: 24458870.

12: Vogt RA, Crespo-Hernández CE. Conformational control in the population of the triplet state and photoreactivity of nitronaphthalene derivatives. J Phys Chem A. 2013 Dec 27;117(51):14100-8. doi: 10.1021/jp4101587. Epub 2013 Dec 5. PubMed PMID: 24283295.

13: Vogt RA, Reichardt C, Crespo-Hernández CE. Excited-state dynamics in nitro-naphthalene derivatives: intersystem crossing to the triplet manifold in hundreds of femtoseconds. J Phys Chem A. 2013 Aug 1;117(30):6580-8. doi: 10.1021/jp405656n. Epub 2013 Jul 11. PubMed PMID: 23845162.

14: Kameda T, Inazu K, Asano K, Murota M, Takenaka N, Sadanaga Y, Hisamatsu Y, Bandow H. Prediction of rate constants for the gas phase reactions of triphenylene with OH and NO3 radicals using a relative rate method in CCl4 liquid phase-system. Chemosphere. 2013 Jan;90(2):766-71. doi: 10.1016/j.chemosphere.2012.09.071. Epub 2012 Oct 22. PubMed PMID: 23084261.

15: Healy RM, Chen Y, Kourtchev I, Kalberer M, O'Shea D, Wenger JC. Rapid formation of secondary organic aerosol from the photolysis of 1-nitronaphthalene: role of naphthoxy radical self-reaction. Environ Sci Technol. 2012 Nov 6;46(21):11813-20. doi: 10.1021/es302841j. Epub 2012 Oct 10. PubMed PMID: 23013142.

16: Alparone A, Librando V. Comment on: "FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene" by M. Govindarajan and M. Karabacak [Spectrochim. Acta A 85 (2012) 251-260]. Spectrochim Acta A Mol Biomol Spectrosc. 2012 Dec;98:479-80. doi: 10.1016/j.saa.2012.08.070. Epub 2012 Aug 28. PubMed PMID: 22981589.

17: Orozco-Gonzalez Y, Coutinho K, Peon J, Canuto S. Theoretical study of the absorption and nonradiative deactivation of 1-nitronaphthalene in the low-lying singlet and triplet excited states including methanol and ethanol solvent effects. J Chem Phys. 2012 Aug 7;137(5):054307. doi: 10.1063/1.4738757. PubMed PMID: 22894348.

18: Govindarajan M, Karabacak M. FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene. Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):251-60. doi: 10.1016/j.saa.2011.10.002. Epub 2011 Oct 8. PubMed PMID: 22024459.

19: Sur B, Rolle M, Minero C, Maurino V, Vione D, Brigante M, Mailhot G. Formation of hydroxyl radicals by irradiated 1-nitronaphthalene (1NN): oxidation of hydroxyl ions and water by the 1NN triplet state. Photochem Photobiol Sci. 2011 Nov;10(11):1817-24. doi: 10.1039/c1pp05216k. Epub 2011 Sep 16. PubMed PMID: 21922113.

20: Uno S, Tanaka H, Miki S, Kokushi E, Ito K, Yamamoto M, Koyama J. Bioaccumulation of nitroarenes in bivalves at Osaka Bay, Japan. Mar Pollut Bull. 2011;63(5-12):477-81. doi: 10.1016/j.marpolbul.2011.02.044. Epub 2011 Mar 21. PubMed PMID: 21420130.