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4-(Phenylmethyl)-2-Morpholinemethanol
CAS: 40987-24-4 | C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40987-24-4
Molecular Formula:
C12H17NO2
Molecular Mass:
207.27 g/mol
Names and Synonyms:
4-(Phenylmethyl)-2-Morpholinemethanol
2-Morpholinemethanol, 4-(phenylmethyl)-
4-(Phenylmethyl)-2-morpholinemethanol
4-Benzyl-2-(hydroxymethyl)morpholine
N-Benzyl-2-(hydroxymethyl)morpholine
4-Benzyl-2-morpholinemethanol
(4-Benzylmorpholin-2-yl)methanol
2-Hydroxymethyl-4-benzylmorpholine
Identifiers:
SMILES:
OCC1CN(Cc2ccccc2)CCO1
InChI:
InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
Key Properties
Boiling Point
113-115 °C @ Press: 0.01 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 | 207.27 g/mol | CAS Common Chemistry |
| 207.27299999999997 g/mol | RDKit | |
| 207.125928784 g/mol | RDKit | |
| Boiling Point | 113-115 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OCCN(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQNIKIMRIXHNFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Phenylmethyl)-2-morpholinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.7 Ų | RDKit |
| LogP | 0.8797000000000001 | RDKit |
| Molar Refractivity | 58.544800000000045 | RDKit |
