- InChI
- InChI=1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
- InChI Key
- PZDVFXUBTKPFSG-UHFFFAOYSA-N
- Formula
- C7H5BrF3N
- SMILES
- Nc1cc(C(F)(F)F)ccc1Br
- Molecular Weight1
- 240.02
- CAS
- 454-79-5
- Other Names
-
- 3-Amino-4-bromobenzotrifluoride
- Benzenamine, 2-bromo-5-(trifluoromethyl)-
- 6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine
- 2-Amino-4-trifluoromethyl-1-bromobenzene
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | -399.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -511.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.11 | kJ/mol | Joback Calculated Property |
| log10WS | -3.37 | Crippen Calculated Property | |
| logPoct/wat | 3.050 | Crippen Calculated Property | |
| McVol | 118.520 | ml/mol | McGowan Calculated Property |
| Pc | 4010.84 | kPa | Joback Calculated Property |
| Inp | [1209.30; 1209.30] |
|
|
| Inp | 1209.30 | NIST | |
| Inp | 1209.30 | NIST | |
| Tboil | 529.47 | K | Joback Calculated Property |
| Tc | 753.19 | K | Joback Calculated Property |
| Tfus | 367.36 | K | Joback Calculated Property |
| Vc | 0.454 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [248.96; 294.12] | J/mol×K | [529.47; 753.19] |
|
| Cp,gas | 248.96 | J/mol×K | 529.47 | Joback Calculated Property |
| Cp,gas | 258.25 | J/mol×K | 566.76 | Joback Calculated Property |
| Cp,gas | 266.76 | J/mol×K | 604.04 | Joback Calculated Property |
| Cp,gas | 274.55 | J/mol×K | 641.33 | Joback Calculated Property |
| Cp,gas | 281.67 | J/mol×K | 678.62 | Joback Calculated Property |
| Cp,gas | 288.17 | J/mol×K | 715.91 | Joback Calculated Property |
| Cp,gas | 294.12 | J/mol×K | 753.19 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 354.50 ± 0.50 | K | 0.70 | NIST |
Similar Compounds
Find more compounds similar to 6-Bromo-«alpha»,«alpha»,«alpha»-trifluoro-m-toluidine.
Sources
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