ChemSpider 2D Image | 2-Bromoaniline | C6H6BrN


  • Molecular FormulaC6H6BrN
  • Average mass172.023 Da
  • Monoisotopic mass170.968353 Da
  • ChemSpider ID21111816

More details:

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

210-421-3 [EINECS]
2-Bromanilin [German] [ACD/IUPAC Name]
2-Bromoaniline [ACD/IUPAC Name]
2-Bromoaniline [French] [ACD/IUPAC Name]
615-36-1 [RN]
Benzenamine, 2-bromo- [ACD/Index Name]
(5R)-5-Amino-5-phenylpentanoic acid [ACD/IUPAC Name]

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

742062 [DBID]
MFCD00007632 [DBID]
16190_FLUKA [DBID]
16195_FLUKA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-30490]
    • Safety:

      20/21/22-33-36/38 Alfa Aesar A11788
      20/21/36/37/39 Novochemy [NC-30490]
      26-28-36/37 Alfa Aesar A11788
      36/37/38 Novochemy [NC-30490]
      6.1 Alfa Aesar A11788
      Danger Alfa Aesar A11788
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11788
      GHS07; GHS09 Novochemy [NC-30490]
      H311-H373-H302-H332-H315-H319 Alfa Aesar A11788
      H332; H403 Novochemy [NC-30490]
      P280h-P305+P351+P338-P309-P310-P302+P352 Alfa Aesar A11788
      P309+P311; P211; P242 Novochemy [NC-30490]
      R22 Novochemy [NC-30490]
      Toxic/Irritant/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold SynQuest 3630-9-X2, 60743
      Warning Novochemy [NC-30490]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11788
  • Gas Chromatography
    • Retention Index (Kovats):

      1312 (estimated with error: 89) NIST Spectra mainlib_228147, replib_125198, replib_372296
    • Retention Index (Normal Alkane):

      1172 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 615361; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1178.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 615361; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 227.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 91.1±19.8 °C
Index of Refraction: 1.626
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.97
ACD/KOC (pH 5.5): 285.94
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 18.99
ACD/KOC (pH 7.4): 286.24
Polar Surface Area: 26 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 107.9±3.0 cm3

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