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Molecule
2-Methyl-3-Nitrobenzeneacetic Acid
CAS: 23876-15-5 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23876-15-5
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
23876-15-5
SMILES
Cc1c(CC(=O)O)cccc1[N+](=O)[O-]
InChI Key
LWIOFILTAJJDLA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
Names and Synonyms
- 2-Methyl-3-Nitrobenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 2-methyl-3-nitro- Synonym
- Acetic acid, (3-nitro-o-tolyl)- Synonym
- 2-Methyl-3-nitrobenzeneacetic acid Synonym
- 2-(2-Methyl-3-nitrophenyl)acetic acid Synonym
- 2-Methyl-3-nitrophenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LWIOFILTAJJDLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 2-Methyl-3-nitrobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.5303200000000001 | RDKit |
| 1.5303 | RDKit | |
| Molar Refractivity | 49.17320000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 195.17 g/mol. Edit any field — others recompute live.
Related
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