- InChI
- InChI=1S/C15H12ClN3O/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13/h1-8H,9H2,(H2,17,18)
- InChI Key
- LNLMGKOHYYEWMY-UHFFFAOYSA-N
- Formula
- C15H12ClN3O
- SMILES
-
NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[
N+]([O-])C1 - Molecular Weight1
- 285.73
- CAS
- 7722-15-8
- Other Names
-
- 3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl-, 4-oxide
- Demethylchlordiazepoxide
- Desmethylchlordiazepoxide
- N-Demethylchlordiazepoxide
- N-Desmethylchlordiazepoxide
- Ro 5-0883
- 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 | 0.6134 | Relay (1.0) Calculated Property | |
| ΔfG° | 443.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 342.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.690 | Crippen Calculated Property | |
| McVol | 203.280 | ml/mol | McGowan Calculated Property |
| Pc | 2934.84 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2885.00; 2930.00] |
|
|
| Inp | 2885.00 | NIST | |
| Inp | 2885.00 | NIST | |
| Inp | 2885.00 | NIST | |
| Inp | 2930.00 | NIST | |
| Inp | 2885.00 | NIST | |
| Tboil | 665.73 | K | Relay (1.0) Calculated Property |
| Tc | 1026.30 | K | Relay (1.0) Calculated Property |
| Tfus | 496.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.677 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3H-1,4-Benzodiazepine, 2-amino-7-chloro-5-phenyl-, 4-oxide.
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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