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Benzoic Acid, 2-(Bromomethyl)-3-Nitro-, Methyl Ester
CAS: 98475-07-1 | C9H8BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98475-07-1
Molecular Formula:
C9H8BrNO4
Molecular Mass:
274.07 g/mol
Names and Synonyms:
Benzoic Acid, 2-(Bromomethyl)-3-Nitro-, Methyl Ester
Benzoic acid, 2-(bromomethyl)-3-nitro-, methyl ester
2-(Bromomethyl)-3-nitrobenzoic acid methyl ester
Methyl 2-(bromomethyl)-3-nitrobenzoate
Identifiers:
SMILES:
COC(=O)c1cccc([N+](=O)[O-])c1CBr
InChI:
InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
Key Properties
Melting Point
67-70 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 | 274.07 g/mol | CAS Common Chemistry |
| 274.06999999999994 g/mol | RDKit | |
| 272.963669836 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1CBr)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCGIVHSBEKGQMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-70 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-(bromomethyl)-3-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 2.2763 | RDKit |
| Molar Refractivity | 57.06690000000002 | RDKit |
