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Phenylalaninol
CAS: 16088-07-6 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16088-07-6
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
Phenylalaninol
Benzenepropanol, β-amino-
1-Propanol, 2-amino-3-phenyl-
β-Aminobenzenepropanol
3-Phenyl-2-aminopropanol
2-Amino-3-phenyl-1-propanol
2-Amino-1-hydroxy-3-phenylpropane
Phenylalaninol
(±)-Phenylalaninol
(±)-2-Amino-3-phenylpropanol
(±)-2-Amino-3-phenyl-1-propanol
(RS)-2-Amino-3-phenylpropanol
DL-Phenylalaninol
(RS)-2-Amino-3-phenyl-1-propanol
NSC 20899
2-Amino-3-phenylpropan-1-ol
2-Amino-3-phenylpropanol
2-Amino-3-phenyl-1-propanediol
Identifiers:
SMILES:
NC(CO)Cc1ccccc1
InChI:
InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
Key Properties
Boiling Point
150-160 °C
CAS Common Chemistry
Melting Point
128 °C
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 | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Boiling Point | 150-160 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STVVMTBJNDTZBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Phenylalaninol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.5486999999999999 | RDKit |
| Molar Refractivity | 45.20720000000003 | RDKit |
