Benzeneacetonitrile, 4-methoxy-
- Formula: C9H9NO
- Molecular weight: 147.1739
- IUPAC Standard InChI: InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
- IUPAC Standard InChIKey: PACGLQCRGWFBJH-UHFFFAOYSA-N
- CAS Registry Number: 104-47-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Acetonitrile, (p-methoxyphenyl)-; p-Methoxybenzeneacetonitrile; p-Methoxybenzyl cyanide; p-Methoxyphenylacetonitrile; 4-Methoxyphenylacetonitrile; 4-Methoxyphenylacetic acid nitrile; p-Anisylacetonitrile; Anisylacetonitrile; NSC 96
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Reaction thermochemistry 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: John E. Bartmess
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
C9H8NO- + =
By formula: C9H8NO- + H+ = C9H9NO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1471. ± 10. | kJ/mol | G+TS | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1443. ± 8.4 | kJ/mol | IMRE | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale |
IR Spectrum
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1370. | Nyegue, Ndoye, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 10. K/min; Tstart: 70. C; Tend: 220. C |
| Capillary | OV-101 | 1336. | Agnaniet, Mounzeo, et al., 2003 | 25. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 2305. | Agnaniet, Mounzeo, et al., 2003 | 25. m/0.22 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
References
Go To: Top, Reaction thermochemistry data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Taft, 1987
Taft, R.W.,
The Nature and Analysis of Substitutent Electronic Effects,
Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [all data]
Nyegue, Ndoye, et al., 2009
Nyegue, M.; Ndoye, F.; Zollo, P.-H.A.; Etoa, F.-X.; Agnaniet, H.; Menut, C.,
Chemical and biological evaluation of essential oil of Pentadiplandra brazzeana (Nail.) roots from Cameroon,
Adv. Phytoterapy Res., 2009, 91-107. [all data]
Agnaniet, Mounzeo, et al., 2003
Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M.,
The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon,
Flavour Fragr. J., 2003, 18, 3, 207-210, https://doi.org/10.1002/ffj.1185
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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