- InChI
- InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2
- InChI Key
- FOCBRQQHNOKOJQ-UHFFFAOYSA-N
- Formula
- C17H14ClFN2O2
- SMILES
-
O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc
2N1CCO - Molecular Weight1
- 332.76
- CAS
- 20971-53-3
- Other Names
-
- Ro 7-2750
- 7-Chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
- 2-Hydroxyethylflurazepam
- Flurazepam, hydroxyethyl
- Flurazepam, (N-hydroxyethyl)-
- N-1-(Hydroxyethyl)flurazepam
- Flurazepam M (N-hydroxyethyl)
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.8761 | Relay (1.0) Calculated Property | |
| ΔfG° | -25.50 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -262.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 122.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.655 | Crippen Calculated Property | |
| McVol | 229.120 | ml/mol | McGowan Calculated Property |
| Pc | 2159.12 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2688.00; 2766.70] |
|
|
| Inp | 2715.00 | NIST | |
| Inp | 2730.00 | NIST | |
| Inp | 2715.00 | NIST | |
| Inp | 2730.00 | NIST | |
| Inp | 2766.70 | NIST | |
| Inp | 2688.00 | NIST | |
| Tboil | 715.27 | K | Relay (1.0) Calculated Property |
| Tc | 1039.82 | K | Relay (1.0) Calculated Property |
| Tfus | 416.24 | K | Relay (1.0) Calculated Property |
| Vc | 0.798 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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