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(4-Nitrophenoxy)Acetic Acid
CAS: 1798-11-4 | C8H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1798-11-4
Molecular Formula:
C8H7NO5
Molecular Mass:
197.15 g/mol
Names and Synonyms:
(4-Nitrophenoxy)Acetic Acid
Acetic acid, 2-(4-nitrophenoxy)-
Acetic acid, (p-nitrophenoxy)-
Acetic acid, (4-nitrophenoxy)-
2-(4-Nitrophenoxy)acetic acid
(p-Nitrophenoxy)acetic acid
Ba 2690
(4-Nitrophenoxy)acetic acid
α-(4-Nitrophenoxy)acetic acid
NSC 166278
Identifiers:
SMILES:
O=C(O)COc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
183 °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 | 197.15 g/mol | CAS Common Chemistry |
| 197.146 g/mol | RDKit | |
| 197.032422324 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AVDLFIONKHGQAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | (4-Nitrophenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.67 Ų | RDKit |
| LogP | 1.0581999999999998 | RDKit |
| Molar Refractivity | 46.22720000000002 | RDKit |
