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3-Nitrophenylacetic Acid
CAS: 1877-73-2 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1877-73-2
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
3-Nitrophenylacetic Acid
Benzeneacetic acid, 3-nitro-
Acetic acid, (m-nitrophenyl)-
3-Nitrobenzeneacetic acid
3-Nitrophenylacetic acid
(m-Nitrophenyl)acetic acid
2-(3-Nitrophenyl)acetic acid
NSC 93911
Identifiers:
SMILES:
O=C(O)Cc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
117-120 °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 | 181.15 g/mol | CAS Common Chemistry |
| 181.14699999999996 g/mol | RDKit | |
| 181.037507704 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WUKHOVCMWXMOOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-120 °C | CAS Common Chemistry |
| Name | 3-Nitrophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 1.2219 | RDKit |
| Molar Refractivity | 44.436200000000014 | RDKit |
