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Molecule
10,11-Dihydro-5H-Dibenz[B,F]Azepine-5-Carbonyl Chloride
CAS: 33948-19-5 · C15H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33948-19-5
- Molecular Formula
- C15H12ClNO
- Molecular Mass
- 257.72 g/mol
Identifiers
CAS Registry Number
33948-19-5
SMILES
O=C(Cl)N1c2ccccc2CCc2ccccc21
InChI Key
COHHZMJBMIHLGF-UHFFFAOYSA-N
InChI
InChI=1S/C15H12ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2
Names and Synonyms
- 10,11-Dihydro-5H-Dibenz[B,F]Azepine-5-Carbonyl Chloride Synonym
- 5H-Dibenz[b,f]azepine-5-carbonyl chloride, 10,11-dihydro- Synonym
- 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carbonyl chloride Synonym
- 5-(Chlorocarbonyl)-10,11-dihydrodibenzazepine Synonym
- 5-Chlorocarbonyl-10,11-dihydro-5H-dibenz[b,f]azepine Synonym
- 10,11-Dihydro-dibenzo[b,f]azepine-5-carbonyl chloride Synonym
- 10,11-Dihydro-dibenz[b,f]azepine-5-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.72 g/mol | CAS Common Chemistry |
| 257.71999999999997 g/mol | RDKit | |
| 257.717 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)N1C=2C=CC=CC2CCC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=COHHZMJBMIHLGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 4.2821000000000025 | RDKit |
| 4.2821 | RDKit | |
| Molar Refractivity | 73.68000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 257.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 257.72 g/mol. Edit any field — others recompute live.
