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Molecule
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
Identifiers
CAS Registry Number
16088-07-6
SMILES
NC(CO)Cc1ccccc1
InChI Key
STVVMTBJNDTZBF-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
Names and Synonyms
- Phenylalaninol Synonym
- Benzenepropanol, β-amino- Synonym
- 1-Propanol, 2-amino-3-phenyl- Synonym
- β-Aminobenzenepropanol Synonym
- 3-Phenyl-2-aminopropanol Synonym
- 2-Amino-3-phenyl-1-propanol Synonym
- 2-Amino-1-hydroxy-3-phenylpropane Synonym
- Phenylalaninol Synonym
- (±)-Phenylalaninol Synonym
- (±)-2-Amino-3-phenylpropanol Synonym
- (±)-2-Amino-3-phenyl-1-propanol Synonym
- (RS)-2-Amino-3-phenylpropanol Synonym
- DL-Phenylalaninol Synonym
- (RS)-2-Amino-3-phenyl-1-propanol Synonym
- NSC 20899 Synonym
- 2-Amino-3-phenylpropan-1-ol Synonym
- 2-Amino-3-phenylpropanol Synonym
- 2-Amino-3-phenyl-1-propanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.209 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 |
| 0.5487 | RDKit | |
| Molar Refractivity | 45.20720000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 151.099714036 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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200 ppm
180
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| 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.
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MW = 151.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
