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4-[(2-Chloroethyl)Ethylamino]Benzaldehyde
CAS: 2643-07-4 | C11H14ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2643-07-4
Molecular Formula:
C11H14ClNO
Molecular Mass:
211.69 g/mol
Names and Synonyms:
4-[(2-Chloroethyl)Ethylamino]Benzaldehyde
Benzaldehyde, 4-[(2-chloroethyl)ethylamino]-
Benzaldehyde, p-[(2-chloroethyl)ethylamino]-
4-[(2-Chloroethyl)ethylamino]benzaldehyde
NSC 73020
Identifiers:
SMILES:
CCN(CCCl)c1ccc(C=O)cc1
InChI:
InChI=1S/C11H14ClNO/c1-2-13(8-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,7-8H2,1H3
Key Properties
Boiling Point
162 °C @ Press: 0.02 Torr
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 | 211.69 g/mol | CAS Common Chemistry |
| 211.69200000000004 g/mol | RDKit | |
| 211.076391748 g/mol | RDKit | |
| Boiling Point | 162 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)N(CC)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H14ClNO/c1-2-13(8-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFUFJCIFNHFEDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(2-Chloroethyl)ethylamino]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.5642000000000005 | RDKit |
| Molar Refractivity | 60.43650000000003 | RDKit |
