Benzene, 1-methoxy-4-(methylthio)-
- Formula: C8H10OS
- Molecular weight: 154.229
- IUPAC Standard InChI: InChI=1S/C8H10OS/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
- IUPAC Standard InChIKey: DQNSKXYRRRCKGH-UHFFFAOYSA-N
- CAS Registry Number: 1879-16-9
- 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: Anisole, p-(methylthio)-; p-(Methylthio)anisole; p-Anisyl methyl sulfide; p-Methoxyphenyl methyl sulfide; Methyl p-methoxyphenyl sulfide; Methyl 4-methoxyphenyl sulfide; 1-Methoxy-4-methylthiobenzene; 4-(Methylthio)anisole; 4-Methoxythiophenol, S-methyl-; Methyl p-anisyl sulfide; NSC 124839; 1-Methoxy-4-(methylsulfanyl)benzene
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), UV/Visible spectrum, 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.80 | PE | Chmutova, Vtyurina, et al., 1979 | Vertical value; LLK |
| 7.80 ± 0.01 | PE | Bernardi, Distefano, et al., 1975 | Vertical value; LLK |
Mass spectrum (electron ionization)
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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
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 | NIST Mass Spectrometry Data Center |
| NIST MS number | 352989 |
UV/Visible 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.
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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| Source | Bermingham and Smith, 1972 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 16446 |
| Instrument | Unicam SP 500 |
| Boiling point | 119/ 15mm |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, 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
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1355.7 | Tret'yakov, 2008 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chmutova, Vtyurina, et al., 1979
Chmutova, G.A.; Vtyurina, N.N.; Komina, T.V.; Gazizov, I.G.; Bock, H.,
Molecular-orbital characteristics of anisole isologs X-C6H4-ECH3 (E = O, S, Se) containing donor substituents X,
Zh. Obshch. Khim., 1979, 49, 192. [all data]
Bernardi, Distefano, et al., 1975
Bernardi, F.; Distefano, G.; Mangini, A.; Pignataro, S.; Spunta, G.,
Photoelectron spectra of substituted anisoles thioanisoles,
J. Electron Spectrosc. Relat. Phenom., 1975, 7, 457. [all data]
Bermingham and Smith, 1972
Bermingham, G.E.; Smith, N.H.P.,
Spectrochim. Acta, 1972, 28 A, 1415. [all data]
Tret'yakov, 2008
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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