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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
Names and Synonyms:
10,11-Dihydro-5H-Dibenz[B,F]Azepine-5-Carbonyl Chloride
5H-Dibenz[b,f]azepine-5-carbonyl chloride, 10,11-dihydro-
10,11-Dihydro-5H-dibenz[b,f]azepine-5-carbonyl chloride
5-(Chlorocarbonyl)-10,11-dihydrodibenzazepine
5-Chlorocarbonyl-10,11-dihydro-5H-dibenz[b,f]azepine
10,11-Dihydro-dibenzo[b,f]azepine-5-carbonyl chloride
10,11-Dihydro-dibenz[b,f]azepine-5-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)N1c2ccccc2CCc2ccccc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.72 g/mol | CAS Common Chemistry |
| 257.71999999999997 g/mol | RDKit | |
| 257.060741684 g/mol | RDKit | |
| 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 |
| LogP | 4.2821000000000025 | RDKit |
| Molar Refractivity | 73.68000000000004 | RDKit |
