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3-Chloro-4-Morpholinoaniline
CAS: 55048-24-3 | C10H13ClN2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
55048-24-3
Molecular Formula:
C10H13ClN2O
Molecular Mass:
212.68 g/mol
Names and Synonyms:
3-Chloro-4-Morpholinoaniline
Benzenamine, 3-chloro-4-(4-morpholinyl)-
3-Chloro-4-(4-morpholinyl)benzenamine
4-(4-Amino-2-chlorophenyl)morpholine
3-Chloro-(4-morpholin-4-yl)phenylamine
3-Chloro-4-(4-morpholinyl)aniline
N-(4-Amino-2-chlorophenyl)morpholine
3-Chloro-4-morpholinoaniline
Identifiers:
SMILES:
Nc1ccc(N2CCOCC2)c(Cl)c1
InChI:
InChI=1S/C10H13ClN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
Key Properties
Melting Point
97-100 °C @ Solvent: Ethanol
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 | 212.68 g/mol | CAS Common Chemistry |
| 212.071640716 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC(N)=CC=C1N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BBUAXVLPFRRBQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-100 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Chloro-4-morpholinoaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.489999999999995 Ų | RDKit |
| LogP | 1.7588 | RDKit |
| Molar Refractivity | 58.89640000000002 | RDKit |
