- InChI
- InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
- InChI Key
- GZHPNIQBPGUSSX-UHFFFAOYSA-N
- Formula
- C8H6BrNO3
- SMILES
- O=C(CBr)c1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 244.04
- CAS
- 2227-64-7
- Other Names
-
- «alpha»-Bromo-3-nitroacetophenone
- m-Nitrophenacyl bromide
- 3-Nitrophenacyl bromide
- Ethanone, 2-bromo-1-(3-nitrophenyl)-
- «alpha»-Bromo-m-nitroacetophenone
- «omega»-Bromo-m-nitroacetophenone
- Acetophenone, 2-bromo-3'-nitro-
- 2-Bromo-1-(3-nitrophenyl)ethanone
- 2-Bromo-1-(3-nitrophenyl)ethan-1-one
- ω : Acentric Factor.
- 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).
- 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 | 0.6496 | Relay (1.0) Calculated Property | |
| ΔfG° | 40.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -89.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.172 | Crippen Calculated Property | |
| McVol | 136.310 | ml/mol | McGowan Calculated Property |
| Pc | 4294.29 | kPa | Joback Calculated Property |
| Tboil | 573.25 | K | Relay (1.0) Calculated Property |
| Tc | 845.15 | K | Relay (1.0) Calculated Property |
| Tfus | 379.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.464 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [304.59; 348.94] | J/mol×K | [685.97; 949.53] | 
|
| Cp,gas | 304.59 | J/mol×K | 685.97 | Joback Calculated Property |
| Cp,gas | 313.91 | J/mol×K | 729.90 | Joback Calculated Property |
| Cp,gas | 322.38 | J/mol×K | 773.82 | Joback Calculated Property |
| Cp,gas | 330.05 | J/mol×K | 817.75 | Joback Calculated Property |
| Cp,gas | 336.99 | J/mol×K | 861.67 | Joback Calculated Property |
| Cp,gas | 343.26 | J/mol×K | 905.60 | Joback Calculated Property |
| Cp,gas | 348.94 | J/mol×K | 949.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromo-3'-nitroacetophenone.
Sources
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