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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
Names and Synonyms:
4-Benzyl-2-(Chloromethyl)Morpholine
Morpholine, 2-(chloromethyl)-4-(phenylmethyl)-
2-(Chloromethyl)-4-(phenylmethyl)morpholine
4-Benzyl-2-(chloromethyl)morpholine
N-Benzyl-2-(chloromethyl)morpholine
2-(Chloromethyl)-4-benzylmorpholine
Identifiers:
SMILES:
ClCC1CN(Cc2ccccc2)CCO1
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
Key Properties
Boiling Point
90-92 °C @ Press: 0.1 Torr
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 | 225.72 g/mol | CAS Common Chemistry |
| 225.71900000000002 g/mol | RDKit | |
| 225.092041812 g/mol | RDKit | |
| Boiling Point | 90-92 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.1262 | RDKit |
| Molar Refractivity | 62.179000000000045 | RDKit |
