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Molecule
4-[(2-Chloroethyl)Ethylamino]Benzaldehyde
CAS: 2643-07-4 · C11H14ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2643-07-4
- Molecular Formula
- C11H14ClNO
- Molecular Mass
- 211.69 g/mol
Identifiers
CAS Registry Number
2643-07-4
SMILES
CCN(CCCl)c1ccc(C=O)cc1
InChI Key
MFUFJCIFNHFEDW-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[(2-Chloroethyl)Ethylamino]Benzaldehyde Synonym
- Benzaldehyde, 4-[(2-chloroethyl)ethylamino]- Synonym
- Benzaldehyde, p-[(2-chloroethyl)ethylamino]- Synonym
- 4-[(2-Chloroethyl)ethylamino]benzaldehyde Synonym
- NSC 73020 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.69 g/mol | CAS Common Chemistry |
| 211.69200000000004 g/mol | RDKit | |
| 211.692 g/mol | RDKit | |
| 211.689 g/mol | chempirical lib | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.5642000000000005 | RDKit |
| 2.5642 | RDKit | |
| Molar Refractivity | 60.43650000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 211.076391748 g/mol | RDKit |
| Boiling Point | 162 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
0 ppm
| 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 = 211.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClNO.
