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Molecule
4-Hydroxy-3-Nitrophenylacetic Acid
CAS: 10463-20-4 · C8H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10463-20-4
- Molecular Formula
- C8H7NO5
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
10463-20-4
SMILES
O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1
InChI Key
QBHBHOSRLDPIHG-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Hydroxy-3-Nitrophenylacetic Acid Systematic Name
- Benzeneacetic acid, 4-hydroxy-3-nitro- Synonym
- Acetic acid, (4-hydroxy-3-nitrophenyl)- Synonym
- 4-Hydroxy-3-nitrobenzeneacetic acid Synonym
- 4-Hydroxy-3-nitrophenylacetic acid Synonym
- m-Nitro-p-hydroxyphenylacetic acid Synonym
- Antibiotic T 000B1 Synonym
- Antibiotic T 0007B1 Synonym
- 4-Hydroxy-5-nitrophenylacetic acid Synonym
- 3-Nitro-4-hydroxyphenylacetic acid Synonym
- 2-(4-Hydroxy-3-nitrophenyl)acetic acid 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)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 |
| 95.83 Ų | chempirical lib | |
| LogP | 0.9275 | RDKit |
| Molar Refractivity | 46.10100000000001 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
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5
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
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| 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.
External Resources
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MW = 197.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Benzoic acid, 5-methoxy-2-nitro-
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Acetic acid, 2-(2-nitrophenoxy)-
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Benzoic Acid, 2-Hydroxy-3-Nitro-, Methyl Ester
CAS 22621-41-6
2-Methoxy-4-Nitrobenzoic Acid
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