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Molecule
(4-Nitrophenoxy)Acetic Acid
CAS: 1798-11-4 · C8H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1798-11-4
- Molecular Formula
- C8H7NO5
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
1798-11-4
SMILES
O=C(O)COc1ccc([N+](=O)[O-])cc1
InChI Key
AVDLFIONKHGQAP-UHFFFAOYSA-N
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)
Names and Synonyms
- (4-Nitrophenoxy)Acetic Acid Synonym
- Acetic acid, 2-(4-nitrophenoxy)- Synonym
- Acetic acid, (p-nitrophenoxy)- Synonym
- Acetic acid, (4-nitrophenoxy)- Synonym
- 2-(4-Nitrophenoxy)acetic acid Synonym
- (p-Nitrophenoxy)acetic acid Synonym
- Ba 2690 Synonym
- (4-Nitrophenoxy)acetic acid Synonym
- α-(4-Nitrophenoxy)acetic acid Synonym
- NSC 166278 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 197.146 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 |
| 84.83 Ų | chempirical lib | |
| LogP | 1.0581999999999998 | RDKit |
| 1.0582 | RDKit | |
| Molar Refractivity | 46.22720000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.032422324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 197.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO5.
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Benzoic acid, 5-methoxy-2-nitro-
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Acetic acid, 2-(2-nitrophenoxy)-
CAS 1878-87-1
Benzoic Acid, 2-Hydroxy-3-Nitro-, Methyl Ester
CAS 22621-41-6
2-Methoxy-4-Nitrobenzoic Acid
CAS 2597-56-0
