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Molecule
Dl-Phenylglycine
CAS: 69-91-0 · C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69-91-0
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
69-91-0
SMILES
NC(C(=O)O)c1ccccc1
InChI Key
ZGUNAGUHMKGQNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)
Names and Synonyms
- Dl-Phenylglycine Common Name
- Benzeneacetic acid, α-amino- Synonym
- Glycine, 2-phenyl-, DL- Synonym
- Benzeneacetic acid, α-amino-, (±)- Synonym
- α-Aminobenzeneacetic acid Synonym
- DL-α-Aminophenylacetic acid Synonym
- DL-2-Phenylglycine Synonym
- DL-α-Phenylglycine Synonym
- (±)-α-Phenylglycine Synonym
- (±)-Phenylglycine Synonym
- (RS)-2-Phenylglycine Synonym
- DL-Phenylglycine Synonym
- α-Aminophenylacetic acid Synonym
- α-Phenylglycine Synonym
- 2-Phenylglycine Synonym
- 2-Amino-2-phenylacetic acid Synonym
- C-Phenylglycine Synonym
- 2-Amino-2-phenylethanoic acid Synonym
- NSC 24619 Synonym
- NSC 32070 Synonym
- NSC 7928 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZGUNAGUHMKGQNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C | CAS Common Chemistry |
| Name | DL-Phenylglycine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.7709999999999999 | RDKit |
| 0.771 | RDKit | |
| 0.81 | chempirical lib | |
| Molar Refractivity | 41.00620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
