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Molecule
Phenylglycinol
CAS: 7568-92-5 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7568-92-5
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
7568-92-5
SMILES
NC(CO)c1ccccc1
InChI Key
IJXJGQCXFSSHNL-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Names and Synonyms
- Phenylglycinol Common Name
- Benzeneethanol, β-amino- Synonym
- Phenethyl alcohol, β-amino- Synonym
- β-Aminobenzeneethanol Synonym
- 2-Amino-2-phenylethanol Synonym
- 2-Phenyl-2-aminoethanol Synonym
- Phenylglycinol Synonym
- 2-Hydroxy-1-phenylethylamine Synonym
- β-Aminophenethyl alcohol Synonym
- α-(Hydroxymethyl)benzylamine Synonym
- 2-Phenylglycinol Synonym
- (±)-2-Amino-2-phenylethanol Synonym
- (±)-Phenylglycinol Synonym
- DL-α-Phenylglycinol Synonym
- (RS)-Phenylglycinol Synonym
- 2-Hydroxy-1-phenylethanamine Synonym
- 2-Amino-2-phenylethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| Canonical SMILES | OCC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IJXJGQCXFSSHNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-49 °C | CAS Common Chemistry |
| Name | Phenylglycinol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.6787000000000001 | RDKit |
| 0.6787 | RDKit | |
| Molar Refractivity | 40.456200000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
| Boiling Point | 115-126 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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 = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
