Methane, isocyanato-
- Formula: C2H3NO
- Molecular weight: 57.0513
- IUPAC Standard InChI: InChI=1S/C2H3NO/c1-3-2-4/h1H3
- IUPAC Standard InChIKey: HAMGRBXTJNITHG-UHFFFAOYSA-N
- CAS Registry Number: 624-83-9
- 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: Isocyanic acid, methyl ester; Methyl isocyanate; CH3NCO; Isocyanate de methyle; Isocyanatomethane; Methyl carbonimide; Methyl isocyanat; Methylisocyanaat; Metil isocianato; MIC; Methylisokyanat; Rcra waste number P064; TL 1450; UN 2480; NSC 64323
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IR Spectrum
Go To: Top, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (6 mmHg DILUTED WITH N2); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- GAS (6 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Vibrational and/or electronic energy levels
Go To: Top, IR 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 by: Marilyn E. Jacox
State: X
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| a' | 1 | CH3 a-stretch | 3042 | w T | gas | IR | Pasinszki and Westwood, 1995 |
| 2 | CH3 s-stretch | 2968 | gas | IR | Pasinszki and Westwood, 1995 | ||
| 3 | OCN a-stretch | 2263 | vs | gas | IR | Pasinszki and Westwood, 1995 | |
| 6 | CH3 rock | 1213 | gas | IR | Pasinszki and Westwood, 1995 | ||
| 7 | Skel. stretch | 1112 | gas | IR | Pasinszki and Westwood, 1995 | ||
| 8 | Skel. stretch | 883 | T | gas | IR | Pasinszki and Westwood, 1995 | |
| a | 11 | CH3 a-stretch | 3017 | gas | IR | Pasinszki and Westwood, 1995 | |
| 12 | CH3 a-deform. | 1462 | gas | IR | Pasinszki and Westwood, 1995 | ||
Additional references: Jacox, 1998, page 326
Notes
| w | Weak |
| vs | Very strong |
| T | Tentative assignment or approximate value |
Gas Chromatography
Go To: Top, IR Spectrum, Vibrational and/or electronic energy levels, 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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 502. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 96.7 | Shao, Wang, et al., 2006 | 30. m/0.3 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 200. C @ 15. min |
References
Go To: Top, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Pasinszki and Westwood, 1995
Pasinszki, T.; Westwood, N.P.C.,
He I Photoelectron, photoionization mass spectroscopy, mid-infrared, and ab initio study of the unstable CH3OCN molecule,
J. Phys. Chem., 1995, 99, 1649. [all data]
Jacox, 1998
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement A,
J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017
. [all data]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Shao, Wang, et al., 2006
Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H.,
Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS,
J. Chromatogr. Sci., 2006, 44, 3, 141-147, https://doi.org/10.1093/chromsci/44.3.141
. [all data]
Notes
Go To: Top, IR Spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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