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Molecule
3-(4-Nitrophenyl)Propionic Acid
CAS: 16642-79-8 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16642-79-8
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
16642-79-8
SMILES
O=C(O)CCc1ccc([N+](=O)[O-])cc1
InChI Key
VZOPVJNBOQOLPN-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(4-Nitrophenyl)Propionic Acid Systematic Name
- Benzenepropanoic acid, 4-nitro- Synonym
- Hydrocinnamic acid, p-nitro- Synonym
- 4-Nitrobenzenepropanoic acid Synonym
- 4-Nitrohydrocinnamic acid Synonym
- p-Nitrohydrocinnamic acid Synonym
- β-(4-Nitrophenyl)propionic acid Synonym
- 3-(p-Nitrophenyl)propionic acid Synonym
- 3-(4-Nitrophenyl)propanoic acid Synonym
- 3-(4-Nitrophenyl)propionic acid Synonym
- NSC 99345 Synonym
- 3-(p-Nitrophenyl)propionoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 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 |
| 75.6 Ų | chempirical lib | |
| LogP | 1.612 | RDKit |
| Molar Refractivity | 49.053200000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.17 g/mol. Edit any field — others recompute live.
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