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4-[(2-Chloroethyl)Methylamino]Benzaldehyde
CAS: 94-31-5 | C10H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-31-5
Molecular Formula:
C10H12ClNO
Molecular Mass:
197.67 g/mol
Names and Synonyms:
4-[(2-Chloroethyl)Methylamino]Benzaldehyde
Benzaldehyde, 4-[(2-chloroethyl)methylamino]-
Benzaldehyde, p-[(2-chloroethyl)methylamino]-
4-[(2-Chloroethyl)methylamino]benzaldehyde
4-(N-2-Chloroethyl-N-methylamino)benzaldehyde
4-[N-Methyl-N-(β-chloroethyl)amino]benzaldehyde
Identifiers:
SMILES:
CN(CCCl)c1ccc(C=O)cc1
InChI:
InChI=1S/C10H12ClNO/c1-12(7-6-11)10-4-2-9(8-13)3-5-10/h2-5,8H,6-7H2,1H3
Key Properties
Melting Point
70 °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 | 197.67 g/mol | CAS Common Chemistry |
| 197.66500000000002 g/mol | RDKit | |
| 197.060741684 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N(C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO/c1-12(7-6-11)10-4-2-9(8-13)3-5-10/h2-5,8H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYFULQJDHJGQKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 4-[(2-Chloroethyl)methylamino]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.1741 | RDKit |
| Molar Refractivity | 55.819500000000026 | RDKit |
