Benzonitrile, 4-methoxy-

Formula: C₈H₇NO
Molecular weight: 133.1473
IUPAC Standard InChI: InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
IUPAC Standard InChIKey: XDJAAZYHCCRJOK-UHFFFAOYSA-N
CAS Registry Number: 874-90-8
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: p-Anisonitrile; p-Anisylnitrile; p-Cyanoanisole; p-Methoxybenzonitrile; p-Methoxyphenyl cyanide; 4-Cyanoanisole; 4-Methoxybenzonitrile; Anisonitrile; 4-Methoxybenzonitril; NSC 3777; NSC 71539; 1-Cyano-4-methoxybenzene
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
Options:
- Switch to SI units

Data at NIST subscription sites:

NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Gas phase ion energetics data

Go To: Top, References, Notes

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.6	PE	Modelli and Distefano, 1981	LLK
8.74	EI	Cooks, Bertrand, et al., 1973	LLK
9.08 ± 0.05	EI	Buchs, 1970	RDSH
9.0 ± 0.1	EI	Brown, 1970	RDSH
8.92	PE	Modelli and Distefano, 1981	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₇H₄NO⁺	12.7 ± 0.1	CH₃	EI	Brown, 1970	RDSH
C₇H₄NO⁺	12.7 ± 0.1	CH₃	EI	Tait, Shannon, et al., 1962	RDSH
C₇H₅N⁺	12.39	HCHO	EI	Cooks, Bertrand, et al., 1973	LLK
C₇H₅N⁺	12.3 ± 0.1	CH₂O	EI	Brown, 1970	RDSH

References

Go To: Top, Gas phase ion energetics data, Notes

Modelli and Distefano, 1981
Modelli, A.; Distefano, G., L. C. B. O.: An easy method to predict valence ionization energies. Application to substituted benzenes, Z. Naturforsch. A:, 1981, 36, 1344. [all data]

Cooks, Bertrand, et al., 1973
Cooks, R.G.; Bertrand, M.; Beynon, J.H.; Rennekamp, M.E.; Setser, D.W., Energy partitioning data as an ion structure probe. Substituted anisoles, J. Am. Chem. Soc., 1973, 95, 1732. [all data]

Buchs, 1970
Buchs, A., Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues, Helv. Chim. Acta, 1970, 53, 2026. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry. VIII. Competing [M-CH₃] and [M-CH₂O] reactions in substituted anisoles. Approximate activation energies from ionization appearance potentials, Org. Mass Spectrom., 1970, 4, 519. [all data]

Tait, Shannon, et al., 1962
Tait, J.M.S.; Shannon, T.W.; Harrison, A.G., The structure of substituted C₇ ions from benzyl derivatives at the appearance potential threshold, J. Am. Chem. Soc., 1962, 84, 4. [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

Symbols used in this document:

AE Appearance energy
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.