- InChI
- InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
- InChI Key
- FXMWUTGUCAKGQL-UHFFFAOYSA-N
- Formula
- C11H16BrNO2
- SMILES
- COc1cc(CC(C)N)c(OC)cc1Br
- Molecular Weight1
- 274.15
- CAS
- 64638-07-9
- Other Names
-
- 4-Bromo-2,5-dimethoxyamphetamine
- (.+/-.)-2,5-Dimethoxy-4-bromoamphetamine
- DOB
- (.+/-.)-4-Bromo-2,5-dimethoxy-«alpha»-methylphenethylamine
- 1-(4-Bromo-2,5-dimethoxyphenyl)-2-propanamine
- 2,5-Dimethoxy-4-bromoamphetamine
- 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 | 0.6522 | Relay (1.0) Calculated Property | |
| ΔfG° | -6.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -270.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [7.30; 7.94] | eV |
|
| IE | 7.30 | eV | NIST |
| IE | 7.94 ± 0.06 | eV | NIST |
| IE | 7.94 | eV | NIST |
| log10WS | -2.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.356 | Crippen Calculated Property | |
| McVol | 181.310 | ml/mol | McGowan Calculated Property |
| Pc | 2805.41 | kPa | Joback Calculated Property |
| Tboil | 588.73 | K | Relay (1.0) Calculated Property |
| Tc | 794.45 | K | Relay (1.0) Calculated Property |
| Tfus | 384.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.635 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [451.33; 520.80] | J/mol×K | [675.79; 902.07] |
|
| Cp,gas | 451.33 | J/mol×K | 675.79 | Joback Calculated Property |
| Cp,gas | 464.96 | J/mol×K | 713.50 | Joback Calculated Property |
| Cp,gas | 477.76 | J/mol×K | 751.22 | Joback Calculated Property |
| Cp,gas | 489.75 | J/mol×K | 788.93 | Joback Calculated Property |
| Cp,gas | 500.91 | J/mol×K | 826.64 | Joback Calculated Property |
| Cp,gas | 511.26 | J/mol×K | 864.36 | Joback Calculated Property |
| Cp,gas | 520.80 | J/mol×K | 902.07 | Joback Calculated Property |
Similar Compounds
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Sources
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