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Molecule
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
Identifiers
CAS Registry Number
55048-24-3
SMILES
Nc1ccc(N2CCOCC2)c(Cl)c1
InChI Key
BBUAXVLPFRRBQR-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Chloro-4-Morpholinoaniline Systematic Name
- Benzenamine, 3-chloro-4-(4-morpholinyl)- Synonym
- 3-Chloro-4-(4-morpholinyl)benzenamine Synonym
- 4-(4-Amino-2-chlorophenyl)morpholine Synonym
- 3-Chloro-(4-morpholin-4-yl)phenylamine Synonym
- 3-Chloro-4-(4-morpholinyl)aniline Synonym
- N-(4-Amino-2-chlorophenyl)morpholine Synonym
- 3-Chloro-4-morpholinoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.68 g/mol | CAS Common Chemistry |
| 212.677 g/mol | chempirical lib | |
| 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 |
| 38.49 Ų | RDKit | |
| 38.26 Ų | chempirical lib | |
| LogP | 1.7588 | RDKit |
| Molar Refractivity | 58.89640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 212.071640716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 212.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13ClN2O.
