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Molecule
Phenylacetylglycine
CAS: 500-98-1 · C10H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-98-1
- Molecular Formula
- C10H11NO3
- Molecular Mass
- 193.20 g/mol
Identifiers
CAS Registry Number
500-98-1
SMILES
O=C(O)CN=C(O)Cc1ccccc1
InChI Key
UTYVDVLMYQPLQB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Names and Synonyms
- Phenylacetylglycine Synonym
- Glycine, N-(2-phenylacetyl)- Synonym
- Glycine, N-(phenylacetyl)- Synonym
- Phenaceturic acid Synonym
- N-(2-Phenylacetyl)glycine Synonym
- Phenylacetylglycine Synonym
- Phenacetylglycine Synonym
- N-Phenacetylglycine Synonym
- N-(Phenylacetyl)glycine Synonym
- NSC 408424 Synonym
- NSC 92778 Synonym
- 2-(2-Phenylacetamido)acetic acid Synonym
- (2-Phenylacetyl)glycine Synonym
- 2-[(2-Phenylacetyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.20200000000003 g/mol | RDKit | |
| 193.202 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Phenylacetylglycine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.2702 | RDKit |
| Molar Refractivity | 52.71260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 193.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
