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3-(4-Nitrophenyl)Propionic Acid
CAS: 16642-79-8 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16642-79-8
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
3-(4-Nitrophenyl)Propionic Acid
Benzenepropanoic acid, 4-nitro-
Hydrocinnamic acid, p-nitro-
4-Nitrobenzenepropanoic acid
4-Nitrohydrocinnamic acid
p-Nitrohydrocinnamic acid
β-(4-Nitrophenyl)propionic acid
3-(p-Nitrophenyl)propionic acid
3-(4-Nitrophenyl)propanoic acid
3-(4-Nitrophenyl)propionic acid
NSC 99345
3-(p-Nitrophenyl)propionoic acid
Identifiers:
SMILES:
O=C(O)CCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
Key Properties
Melting Point
131 °C
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 | |
| Canonical SMILES | O=C(O)CCC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VZOPVJNBOQOLPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 3-(4-Nitrophenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 1.612 | RDKit |
| Molar Refractivity | 49.053200000000025 | RDKit |
