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4-Hydroxy-3-Nitrophenylacetic Acid
CAS: 10463-20-4 | C8H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10463-20-4
Molecular Formula:
C8H7NO5
Molecular Mass:
197.15 g/mol
Names and Synonyms:
4-Hydroxy-3-Nitrophenylacetic Acid
Benzeneacetic acid, 4-hydroxy-3-nitro-
Acetic acid, (4-hydroxy-3-nitrophenyl)-
4-Hydroxy-3-nitrobenzeneacetic acid
4-Hydroxy-3-nitrophenylacetic acid
m-Nitro-p-hydroxyphenylacetic acid
Antibiotic T 000B1
Antibiotic T 0007B1
4-Hydroxy-5-nitrophenylacetic acid
3-Nitro-4-hydroxyphenylacetic acid
2-(4-Hydroxy-3-nitrophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
Key Properties
Melting Point
146-147 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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)CC1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Hydroxy-3-nitrophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| LogP | 0.9275 | RDKit |
| Molar Refractivity | 46.10100000000001 | RDKit |
