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Molecule
Phenazepam
CAS: 51753-57-2 · C15H10BrClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51753-57-2
- Molecular Formula
- C15H10BrClN2O
- Molecular Mass
- 349.61 g/mol
Identifiers
CAS Registry Number
51753-57-2
SMILES
OC1=Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1
InChI Key
CGMJQQJSWIRRRL-UHFFFAOYSA-N
InChI
InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
Names and Synonyms
- Phenazepam Common Name
- 2H-1,4-Benzodiazepin-2-one, 7-bromo-5-(2-chlorophenyl)-1,3-dihydro- Synonym
- 7-Bromo-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one Synonym
- Phenazepam Synonym
- Fenazepam Synonym
- BD 98 Synonym
- 7-Bromo-5-(2-chlorophenyl)-1,3-dihydrobenzo[e]-1,4-diazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.61 g/mol | CAS Common Chemistry |
| 349.61500000000007 g/mol | RDKit | |
| 349.615 g/mol | RDKit | |
| 349.612 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC(Br)=CC2C(=NC1)C=3C=CC=CC3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=CGMJQQJSWIRRRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C | CAS Common Chemistry |
| Name | Phenazepam | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 4.541500000000002 | RDKit |
| 4.5415 | RDKit | |
| Molar Refractivity | 85.82380000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 347.96650272000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 349.61 g/mol. Edit any field — others recompute live.
