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Molecule
Benzeneacetic Acid, 2-Amino-3-Benzoyl-, Sodium Salt, Hydrate (1:1:1)
CAS: 61618-27-7 · C15H15NNaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61618-27-7
- Molecular Formula
- C15H15NNaO4
- Molecular Mass
- 296.28 g/mol
Identifiers
CAS Registry Number
61618-27-7
SMILES
Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1.O.[Na]
InChI Key
KEUITCXSWDYBKI-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2
Names and Synonyms
- Benzeneacetic Acid, 2-Amino-3-Benzoyl-, Sodium Salt, Hydrate (1:1:1) Synonym
- Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1) Synonym
- Benzeneacetic acid, 2-amino-3-benzoyl-, monosodium salt, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.28 g/mol | CAS Common Chemistry |
| 296.278 g/mol | RDKit | |
| 297.286 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CC=1C=CC=C(C(=O)C=2C=CC=CC2)C1N.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KEUITCXSWDYBKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.89000000000001 Ų | RDKit |
| 111.89 Ų | RDKit | |
| LogP | 0.9214 | RDKit |
| Molar Refractivity | 81.43650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 296.08987724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 296.28 g/mol. Edit any field — others recompute live.
