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Molecule
3-Chloroiminodibenzyl
CAS: 32943-25-2 · C14H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32943-25-2
- Molecular Formula
- C14H12ClN
- Molecular Mass
- 229.71 g/mol
Identifiers
CAS Registry Number
32943-25-2
SMILES
Clc1ccc2c(c1)Nc1ccccc1CC2
InChI Key
MHUXTOYYIDFXRF-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Chloroiminodibenzyl Systematic Name
- 5H-Dibenz[b,f]azepine, 3-chloro-10,11-dihydro- Synonym
- 3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepine Synonym
- 3-Chloroiminodibenzyl Synonym
- 3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.71 g/mol | CAS Common Chemistry |
| 229.70999999999998 g/mol | RDKit | |
| 229.707 g/mol | chempirical lib | |
| 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 |
| 4.1822 | RDKit | |
| Molar Refractivity | 68.58470000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 229.065827064 g/mol | RDKit |
| Boiling Point | 116-121 °C @ 0.09 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 229.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12ClN.
