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Methyl 2-Bromo-4-Nitrobenzoate
CAS: 100959-22-6 | C8H6BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100959-22-6
Molecular Formula:
C8H6BrNO4
Molecular Mass:
260.04 g/mol
Names and Synonyms:
Methyl 2-Bromo-4-Nitrobenzoate
Benzoic acid, 2-bromo-4-nitro-, methyl ester
Methyl 2-bromo-4-nitrobenzoate
2-Bromo-4-nitro-benzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc([N+](=O)[O-])cc1Br
InChI:
InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
Key Properties
Melting Point
82-85 °C @ Solvent: Diethyl ether, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.04 g/mol | CAS Common Chemistry |
| 260.043 g/mol | RDKit | |
| 258.948019772 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 |
| LogP | 2.1439000000000004 | RDKit |
| Molar Refractivity | 52.135900000000014 | RDKit |
