Benzene, 1-(chloromethyl)-4-methyl-

• Formula: C₈H₉Cl
• Molecular weight: 140.610
• IUPAC Standard InChI: InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3 Copy

  
• IUPAC Standard InChIKey: DMHZDOTYAVHSEH-UHFFFAOYSA-N Copy
• CAS Registry Number: 104-82-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Isotopologues:
  • [2H9]-1-(Chloromethyl)-4-methylbenzene
• Other names: p-Xylene, α-chloro-; α-Chloro-p-xylene; p-Chloromethyltoluene; p-Methylbenzyl chloride; p-Xylyl chloride; p-Xylyl-α-chloride; 1-(Chloromethyl)-4-methylbenzene; 4-Methylbenzyl chloride; 1-Methyl-4-(chloromethyl)benzene; 4-(Chloromethyl)toluene; p-Xylene, alpha-chloro-; (4-Methylphenyl)methyl chloride; NSC 46590; p-Tolylmethyl chloride
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• Information on this page:
  • Gas phase ion energetics data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
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Gas phase ion energetics 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 as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

De-protonation reactions

C₈H₈Cl^- +  =

By formula: C₈H₈Cl^- + H⁺ = C₈H₉Cl

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (10% CCl4 FOR 2.6-7.5, 10% CS2 FOR 7.5-22); DOW KBr FOREPRISM-GRATING $$SPECTRAL CONTAMINATION DUE TO CS2 AROUND 1550 CM^-1 HAS BEEN SUBTRACTED; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution

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

• gas

References

Go To: Top, Gas phase ion energetics data, IR Spectrum, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Ponomarev, Takhimova, et al., 1974
Ponomarev, D.A.; Takhimova, V.V.; Akopyan, M.E.; Sergeyev, Y.L., Effect of alkyl groups on the stability of cations in the absence of solvation effects, Zh. Org. Khim., 1974, 10, 403. [all data]

Hammad and Wenthold, 2000
Hammad, L.A.; Wenthold, P.G., Synthesis, characterization, and reactivity of the m-xylylene anion in the gas phase. The enthalpy of formation of m-xylylene, J. Am. Chem. Soc., 2000, 122, 45, 11203-11211, https://doi.org/10.1021/ja002138n . [all data]

Notes

Go To: Top, Gas phase ion energetics data, IR Spectrum, 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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