Benzonitrile, 4-methyl-

Formula: C₈H₇N
Molecular weight: 117.1479
IUPAC Standard InChI: InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
IUPAC Standard InChIKey: VCZNNAKNUVJVGX-UHFFFAOYSA-N
CAS Registry Number: 104-85-8
Chemical structure:
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Other names: p-Tolunitrile; p-Cyanotoluene; p-Methylbenzonitrile; p-Toluenenitrile; p-Toluic nitrile; p-Toluonitrile; p-Tolylnitrile; 4-Methylbenzonitrile; 4-Tolunitrile; p-Tolunitril; Nitril kyseliny p-toluylove; 1-Methyl-4-cyanobenzene; 4-Cyanotoluene; 4-Methylcyanobenzene; 4-Toluenkarbonitril; 1-Cyano-4-methylbenzene; NSC 70985
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IR Spectrum

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Data compiled by: Coblentz Society, Inc.

SOLUTION (10% IN CCl4 FOR 3800-1330 CM^-1, 10% IN CS2 FOR 1330-450 CM^-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	OV-101	100.	1072.	West and Hall, 1975	Gas Chrom Q; Column length: 2. m

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1928.	Shimoda, Shigematsu, et al., 1995	60. m/0.25 mm/0.25 μm, 2. K/min; T_start: 50. C; T_end: 230. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1050.	Ibrahim and Suffet, 1988	N2; Column length: 60. m; Column diameter: 0.32 mm; Program: 50C(8min) => 3C/min => 150C => 35C/min => 275C (10min)

Lee's RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	177.8	Wang, Hou, et al., 2007	30. m/0.30 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 200. C @ 15. min
Capillary	HP-5	178.1	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

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West and Hall, 1975
West, S.D.; Hall, R.C., Substituent contributions to the Kováts retention indices of benzene derivatives, J. Chromatogr. Sci., 1975, 13, 5-11. [all data]

Shimoda, Shigematsu, et al., 1995
Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 1995, 43, 6, 1616-1620, https://doi.org/10.1021/jf00054a037 . [all data]

Ibrahim and Suffet, 1988
Ibrahim, E.A.; Suffet, I.H., Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water, J. Chromatogr., 1988, 454, 217-232, https://doi.org/10.1016/S0021-9673(00)88615-X . [all data]

Wang, Hou, et al., 2007
Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 2007, 52, 141-156. [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

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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