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2-(4-Nitrophenyl)Propionic Acid
CAS: 19910-33-9 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19910-33-9
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
2-(4-Nitrophenyl)Propionic Acid
Benzeneacetic acid, α-methyl-4-nitro-
Hydratropic acid, p-nitro-
α-Methyl-4-nitrobenzeneacetic acid
2-(4-Nitrophenyl)propionic acid
2-(p-Nitrophenyl)propionic acid
2-(4-Nitrophenyl)propanoic acid
(±)-2-(4-Nitrophenyl)propionic acid
Identifiers:
SMILES:
CC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)
Key Properties
Melting Point
100.0-100.5 °C @ Solvent: Carbon tetrachloride, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RBSRRICSXWXMRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100.0-100.5 °C @ Solvent: Carbon tetrachloride, Ligroine | CAS Common Chemistry |
| Name | 2-(4-Nitrophenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.7829 | RDKit |
| 0.38 | chempirical lib | |
| Molar Refractivity | 49.14720000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib |
Related Molecules
Other compounds with formula C9H9NO4
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Benzeneacetic acid, 2-methyl-3-nitro-
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Benzoic Acid, 3-Methyl-4-Nitro-, Methyl Ester
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Salicylamide O-Acetic Acid
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