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Molecule
(4-Nitrophenyl)Acetic Acid
CAS: 104-03-0 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-03-0
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
104-03-0
SMILES
O=C(O)Cc1ccc([N+](=O)[O-])cc1
InChI Key
YBADLXQNJCMBKR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
Names and Synonyms
- (4-Nitrophenyl)Acetic Acid Common Name
- Benzeneacetic acid, 4-nitro- Synonym
- Acetic acid, (p-nitrophenyl)- Synonym
- 4-Nitrobenzeneacetic acid Synonym
- (p-Nitrophenyl)acetic acid Synonym
- p-Nitro-α-toluic acid Synonym
- 2-(p-Nitrophenyl)acetic acid Synonym
- (4-Nitrophenyl)acetic acid Synonym
- NSC 5398 Synonym
- 2-(4-Nitrophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YBADLXQNJCMBKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | (4-Nitrophenyl)acetic 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 |
| 75.6 Ų | chempirical lib | |
| LogP | 1.2219 | RDKit |
| Molar Refractivity | 44.436200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
