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Molecule
Methyl 2-Bromo-4-Nitrobenzoate
CAS: 100959-22-6 · C8H6BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100959-22-6
- Molecular Formula
- C8H6BrNO4
- Molecular Mass
- 260.04 g/mol
Identifiers
CAS Registry Number
100959-22-6
SMILES
COC(=O)c1ccc([N+](=O)[O-])cc1Br
InChI Key
XYMZAFDNPJLOTP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
Names and Synonyms
- Methyl 2-Bromo-4-Nitrobenzoate Common Name
- Benzoic acid, 2-bromo-4-nitro-, methyl ester Synonym
- Methyl 2-bromo-4-nitrobenzoate Synonym
- 2-Bromo-4-nitro-benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.04 g/mol | CAS Common Chemistry |
| 260.043 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1Br)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYMZAFDNPJLOTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-85 °C @ Solvent: Diethyl ether, Hexane | CAS Common Chemistry |
| Name | Methyl 2-bromo-4-nitrobenzoate | 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 | 2.1439000000000004 | RDKit |
| 2.1439 | RDKit | |
| Molar Refractivity | 52.135900000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 258.948019772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 260.04 g/mol. Edit any field — others recompute live.
