Benzonitrile, 3-bromo-
- Formula: C7H4BrN
- Molecular weight: 182.017
- IUPAC Standard InChI: InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
- IUPAC Standard InChIKey: STXAVEHFKAXGOX-UHFFFAOYSA-N
- CAS Registry Number: 6952-59-6
- 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: Benzonitrile, m-bromo-; m-Bromobenzonitrile; 1-Bromo-3-cyanobenzene; 3-Bromobenzonitrile; NSC 59731; 3-Bromobenzoic acid nitrile
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Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 498.2 | K | N/A | Weast and Grasselli, 1989 | |
| Tboil | 498. | K | N/A | Buckingham and Donaghy, 1982 | |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 311. to 312. | K | N/A | Buckingham and Donaghy, 1982 |
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference |
|---|---|---|
| 391.6 | 0.027 | Buckingham and Donaghy, 1982 |
Gas phase ion energetics data
Go To: Top, Phase change 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C7H4BrN+ (ion structure unspecified)
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H4NBr+ | 9.87 ± 0.05 | ? | EI | Buchs, 1970 |
References
Go To: Top, Phase change data, Gas phase ion energetics data, 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]
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [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]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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