Benzonitrile, 2-methyl-
- Formula: C8H7N
- Molecular weight: 117.1479
- IUPAC Standard InChIKey: NWPNXBQSRGKSJB-UHFFFAOYSA-N
- CAS Registry Number: 529-19-1
- 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. - Other names: o-Tolunitrile; o-Cyanotoluene; o-Methylbenzonitrile; o-Toluonitrile; o-Tolylnitrile; 2-Cyanotoluene; 2-Methylbenzenecarbonitrile; 2-Methylbenzonitrile; 2-Tolunitrile; o-Toluic nitrile; 1-Methyl-2-cyanobenzene; 2-Toluenkarbonitril; 1-Cyano-2-methylbenzene; NSC 66549
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Phase change data
Go To: Top, Gas phase ion energetics data, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 478.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 477.9 | K | N/A | Wright, 1961 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tboil | 478. | K | N/A | Wright, 1960 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tboil | 478.35 | K | N/A | Perkin, 1896 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 262.53 | K | N/A | Witschonke, 1954 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.3 K; TRC |
Tfus | 262.75 | K | N/A | Witschonke, 1954 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.25 K; TRC |
Tfus | 260.9 | K | N/A | Witschonke, 1954 | Metastable crystal phase; Uncertainty assigned by TRC = 0.35 K; TRC |
Tfus | 261.1 | K | N/A | Witschonke, 1954 | Metastable crystal phase; Uncertainty assigned by TRC = 0.02 K; TRC |
Gas phase ion energetics data
Go To: Top, Phase change data, 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C8H7N+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.40 | PE | Palmer, Moyes, et al., 1980 | Vertical value |
9.38 | PE | Kobayashi and Nagakura, 1974 | Vertical value |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas phase ion energetics data, 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
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Additional Data
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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- 823 |
NIST MS number | 228794 |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Wright, 1961
Wright, F.J.,
Influence of temperature on viscosity of nonassociated liquids,
J. Chem. Eng. Data, 1961, 6, 454. [all data]
Wright, 1960
Wright, F.J.,
Latent Heat of Vaporization and Composition,
Recl. Trav. Chim. Pays-Bas, 1960, 79, 784-9. [all data]
Perkin, 1896
Perkin, W.H.,
LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds,
J. Chem. Soc., 1896, 69, 1025-1257. [all data]
Witschonke, 1954
Witschonke, C.R.,
Freezing point and purity data for some organic compounds,
Anal. Chem., 1954, 26, 562-4. [all data]
Palmer, Moyes, et al., 1980
Palmer, M.H.; Moyes, W.; Spiers, M.,
The electronic structure of substituted benzenes: Ab initio calculations and photoelectron spectra for benzonitrile, the tolunitriles, fluorobenzonitriles, dicyanobenzenes and ethynylbenzene,
J. Mol. Struct., 1980, 62, 165. [all data]
Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S.,
Photoelectron spectra of substituted benzenes,
Bull. Chem. Soc. Jpn., 1974, 47, 2563. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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