Benzene, 1-methyl-4-nitro-
- Formula: C7H7NO2
- Molecular weight: 137.1360
- IUPAC Standard InChI: InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
- IUPAC Standard InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
- CAS Registry Number: 99-99-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Other names: Toluene, p-nitro-; p-Methylnitrobenzene; p-Nitrotoluene; PNT; 1-Methyl-4-nitrobenzene; 4-Methylnitrobenzene; 4-Nitrotoluene; 4-Nitrotoluol; NCI-C60537; NSC 9579
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-6817 |
| NIST MS number | 228474 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon L | 130. | 1212. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 200. | 1986. | Vernon and Suratman, 1983 | He, Silanized white support; Column length: 2. m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-1 | 1167. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
| Capillary | ZB-1 | 1170. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
| Capillary | ZB-1 | 1195. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5MS | 205.47 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
. [all data]
Vernon and Suratman, 1983
Vernon, F.; Suratman, J.B.,
The retention index system applied to alkylbenzenes and monosubstituted derivatives,
Chromatographia, 1983, 17, 11, 600-604, https://doi.org/10.1007/BF02261943
. [all data]
Harvey and Wenzel, 2009
Harvey, S.D.; Wenzel, T.J.,
Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers,
J. Chromatogr. A, 2009, 1216, 36, 6417-6423, https://doi.org/10.1016/j.chroma.2009.07.008
. [all data]
Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W.,
Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.