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Molecule
Benzeneacetic Acid, 4-Nitro-, Ethyl Ester
CAS: 5445-26-1 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5445-26-1
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
5445-26-1
SMILES
CCOC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI Key
DWDRNKYLWMKWTH-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
Names and Synonyms
- Benzeneacetic Acid, 4-Nitro-, Ethyl Ester Systematic Name
- Benzeneacetic acid, 4-nitro-, ethyl ester Synonym
- Acetic acid, (p-nitrophenyl)-, ethyl ester Synonym
- Ethyl p-nitrophenylacetate Synonym
- Ethyl 4-nitrobenzeneacetate Synonym
- Ethyl (4-nitrophenyl)acetate Synonym
- 4-Nitrobenzeneacetic acid ethyl ester Synonym
- (4-Nitrophenyl)acetic acid ethyl ester Synonym
- NSC 21986 Synonym
- Ethyl 2-(4-nitrophenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWDRNKYLWMKWTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | Benzeneacetic acid, 4-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 1.7004 | RDKit |
| Molar Refractivity | 53.43340000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 209.068807832 g/mol | RDKit |
| Boiling Point | 125-150 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 209.20 g/mol. Edit any field — others recompute live.
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