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3-Chloroiminodibenzyl
CAS: 32943-25-2 | C14H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32943-25-2
Molecular Formula:
C14H12ClN
Molecular Mass:
229.71 g/mol
Names and Synonyms:
3-Chloroiminodibenzyl
5H-Dibenz[b,f]azepine, 3-chloro-10,11-dihydro-
3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepine
3-Chloroiminodibenzyl
3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
Identifiers:
SMILES:
Clc1ccc2c(c1)Nc1ccccc1CC2
InChI:
InChI=1S/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2
Key Properties
Boiling Point
116-121 °C @ Press: 0.09 Torr
CAS Common Chemistry
Melting Point
87-89 °C
CAS Common Chemistry
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 | 229.71 g/mol | CAS Common Chemistry |
| 229.70999999999998 g/mol | RDKit | |
| 229.065827064 g/mol | RDKit | |
| Boiling Point | 116-121 °C @ Press: 0.09 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C2C(=C1)NC=3C=CC=CC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHUXTOYYIDFXRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-89 °C | CAS Common Chemistry |
| Name | 3-Chloroiminodibenzyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 4.182200000000003 | RDKit |
| Molar Refractivity | 68.58470000000003 | RDKit |
