ChemSpider 2D Image | 4-Methoxybenzonitrile | C8H7NO

4-Methoxybenzonitrile

  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID21112332

More details:






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

212-871-6 [EINECS]
4-Methoxybenzonitril [German] [ACD/IUPAC Name]
4-Methoxybenzonitrile [ACD/IUPAC Name]
4-Méthoxybenzonitrile [French] [ACD/IUPAC Name]
874-90-8 [RN]
Benzonitrile, 4-methoxy- [ACD/Index Name]
MFCD00001818 [MDL number]
[874-90-8]
1-Cyano-4-methoxybenzene
4-anisonitrile
More...

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

132470_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 3777 [DBID]
NSC 71539 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-16060]
    • Safety:

      20/21/22 Novochemy [NC-16060]
      20/21/22-36/37/38 Alfa Aesar A15945
      20/21/36/37/39 Novochemy [NC-16060]
      26-36/37 Alfa Aesar A15945
      6.1 Alfa Aesar A15945
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A15945
      GHS07 Biosynth W-104017
      GHS07; GHS09 Novochemy [NC-16060]
      H302 Biosynth W-104017
      H302-H312-H332-H315-H319-H335 Alfa Aesar A15945
      H332; H403 Novochemy [NC-16060]
      Harmful/Irritant SynQuest 4637-1-Q4, 57595
      HYGROSCOPIC, TOXIC Matrix Scientific 084781
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-16060]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15945
      R52/53 Novochemy [NC-16060]
      Warning Alfa Aesar A15945
      Warning Biosynth W-104017
      Warning Novochemy [NC-16060]
  • Gas Chromatography
    • Retention Index (Kovats):

      1147 (estimated with error: 89) NIST Spectra mainlib_245173, replib_70792, replib_286875
    • Retention Index (Linear):

      1218.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 874908; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1221.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 874908; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      2088.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 874908; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      2089.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 874908; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 256.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 104.3±13.7 °C
Index of Refraction: 1.527
Molar Refractivity: 37.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.24
ACD/KOC (pH 5.5): 233.02
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.24
ACD/KOC (pH 7.4): 233.02
Polar Surface Area: 33 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 122.6±5.0 cm3

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