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Benzeneacetic Acid, 2-Amino-3-(4-Bromobenzoyl)-, Sodium Salt, Hydrate (2:2:3)
CAS: 120638-55-3 | C15H14BrNNaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120638-55-3
Molecular Formula:
C15H14BrNNaO4
Molecular Mass:
375.17 g/mol
Names and Synonyms:
Benzeneacetic Acid, 2-Amino-3-(4-Bromobenzoyl)-, Sodium Salt, Hydrate (2:2:3)
Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, sodium salt, hydrate (2:2:3)
Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt, hydrate (2:3)
Yellox
Identifiers:
SMILES:
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.O.[Na]
InChI:
InChI=1S/C15H12BrNO3.Na.H2O/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;/h1-7H,8,17H2,(H,18,19);;1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.17 g/mol | CAS Common Chemistry |
| 375.17400000000004 g/mol | RDKit | |
| 374.00038930799997 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CC=1C=CC=C(C(=O)C2=CC=C(Br)C=C2)C1N.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H12BrNO3.Na.H2O/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;/h1-7H,8,17H2,(H,18,19);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MMNRQFFNCWNLBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, sodium salt, hydrate (2:2:3) | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 |
| LogP | 1.6839000000000004 | RDKit |
| Molar Refractivity | 89.13650000000003 | RDKit |
