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Molecule
Benzoic Acid, 4-Chloro-2-Nitro-, Methyl Ester
CAS: 42087-80-9 · C8H6ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42087-80-9
- Molecular Formula
- C8H6ClNO4
- Molecular Mass
- 215.59 g/mol
Identifiers
CAS Registry Number
42087-80-9
SMILES
COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChI Key
JWOSXVMUUBWGOL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
Names and Synonyms
- Benzoic Acid, 4-Chloro-2-Nitro-, Methyl Ester Systematic Name
- Benzoic acid, 4-chloro-2-nitro-, methyl ester Synonym
- 2-Nitro-4-chlorobenzoic acid methyl ester Synonym
- Methyl 4-chloro-2-nitrobenzoate Synonym
- Methyl 2-nitro-4-chlorobenzoate Synonym
- NSC 17028 Synonym
- 4-Chloro-2-nitrobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.59 g/mol | CAS Common Chemistry |
| 215.59199999999998 g/mol | RDKit | |
| 215.592 g/mol | RDKit | |
| 215.589 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC=C(Cl)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWOSXVMUUBWGOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-45 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-chloro-2-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 2.0348 | RDKit |
| Molar Refractivity | 49.44590000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 214.998535352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 215.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO4.
