- InChI
- InChI=1S/C8H3BrF3N3O2/c9-4-1-3(15(16)17)2-5-6(4)14-7(13-5)8(10,11)12/h1-2H,(H,13,14)
- InChI Key
- RJHWHAVCPNBCTM-UHFFFAOYSA-N
- Formula
- C8H3BrF3N3O2
- SMILES
-
O=[N+]([O-])c1cc(Br)c2nc(C(F)(
F)F)[nH]c2c1 - Molecular Weight1
- 310.03
- CAS
- 6609-37-6
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6230 | Relay (1.0) Calculated Property | |
| ΔfG° | -281.27 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -423.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.771 | Crippen Calculated Property | |
| McVol | 144.850 | ml/mol | McGowan Calculated Property |
| Pc | 3176.55 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 584.70 | K | Relay (1.0) Calculated Property |
| Tc | 888.01 | K | Relay (1.0) Calculated Property |
| Tfus | 497.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.518 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Benzimidazole, 4-bromo-6-nitro-2-(trifluoromethyl)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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