ChemSpider 2D Image | p-Tolunitrile | C8H7N

p-Tolunitrile

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID21106167

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Cyanotoluene
104-85-8 [RN]
4-Methylbenzonitril [German] [ACD/IUPAC Name]
4-Methylbenzonitrile [ACD/IUPAC Name]
4-Méthylbenzonitrile [French] [ACD/IUPAC Name]
4-Methylbenzyl cycnide
Benzonitrile, 4-methyl- [ACD/Index Name]
p-Tolunitrile
1-Cyano-4-methylbenzene
1-Methyl-4-cyanobenzene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

132330_ALDRICH [DBID]
NSC 70985 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      beige solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 512 mg kg-1, ORL-RAT LD50 1700 mg kg-1, SCU-RAT LD50 1080 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      0 Alfa Aesar H54954
      20/21/22-36/37/38 Alfa Aesar [H35537]
      22-36/37/38 Alfa Aesar H54954
      26-36/37 Alfa Aesar H54954
      26-37 Alfa Aesar B23029
      26-37-60 Alfa Aesar B23029
      36/38 Alfa Aesar B23029
      9-26-36/37-60 Alfa Aesar [H35537]
      Danger Biosynth Q-200494
      GHS07; GHS08 Biosynth Q-200494
      H315; H319; H334; H335 Biosynth Q-200494
      H315-H319 Alfa Aesar B23029
      IRRITANT Matrix Scientific 075243
      Irritant SynQuest 3737-1-Y0, 57947
      P261; P305+P351+P338; P342+P311 Biosynth Q-200494
      P280g-P305+P351+P338 Alfa Aesar B23029
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B23029
      WARNING: Irritates skin and eyes Alfa Aesar B23029
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23029
  • Gas Chromatography
    • Retention Index (Kovats):

      1071 (estimated with error: 83) NIST Spectra mainlib_228796, replib_2006, replib_118648, replib_196996, replib_290521
      1072 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 100 C; CAS no: 104858; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: West, S.D.; Hall, R.C., Substituent contributions to the Kovats retention indices of benzene derivatives, J. Chromatogr. Sci., 13, 1975, 5-11.) NIST Spectra nist ri
    • Retention Index (Lee):

      177.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 104858; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: 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., 52, 2007, 141-156.) NIST Spectra nist ri
      178.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 104858; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: 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., 44, 2006, 141-147.) NIST Spectra nist ri
      174.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 104858; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1050 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(8min) =>3C/min =>150C =>35C/min =>275C (10min); CAS no: 104858; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: 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., 454, 1988, 217-232.) NIST Spectra nist ri
      1073.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 104858; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Linear):

      1928 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 104858; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: 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., 43, 1995, 1616-1620.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 218.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 85.6±11.2 °C
Index of Refraction: 1.531
Molar Refractivity: 35.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.48
ACD/KOC (pH 5.5): 411.10
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.48
ACD/KOC (pH 7.4): 411.10
Polar Surface Area: 24 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 116.1±5.0 cm3

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