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Molecule
4-Benzyl-2-(Chloromethyl)Morpholine
CAS: 40987-25-5 · C12H16ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40987-25-5
- Molecular Formula
- C12H16ClNO
- Molecular Mass
- 225.72 g/mol
Identifiers
CAS Registry Number
40987-25-5
SMILES
ClCC1CN(Cc2ccccc2)CCO1
InChI Key
GVWRZZNYCOTWNN-UHFFFAOYSA-N
InChI
InChI=1S/C12H16ClNO/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
Names and Synonyms
- 4-Benzyl-2-(Chloromethyl)Morpholine Systematic Name
- Morpholine, 2-(chloromethyl)-4-(phenylmethyl)- Synonym
- 2-(Chloromethyl)-4-(phenylmethyl)morpholine Synonym
- 4-Benzyl-2-(chloromethyl)morpholine Synonym
- N-Benzyl-2-(chloromethyl)morpholine Synonym
- 2-(Chloromethyl)-4-benzylmorpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.72 g/mol | CAS Common Chemistry |
| 225.71900000000002 g/mol | RDKit | |
| 225.719 g/mol | RDKit | |
| 225.716 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1OCCN(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16ClNO/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVWRZZNYCOTWNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Benzyl-2-(chloromethyl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 2.1262 | RDKit |
| Molar Refractivity | 62.179000000000045 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 225.092041812 g/mol | RDKit |
| Boiling Point | 90-92 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 225.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16ClNO.
