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2-Bromo-5-Nitrobenzoic Acid
CAS: 943-14-6 | C7H4BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
943-14-6
Molecular Formula:
C7H4BrNO4
Molecular Mass:
246.02 g/mol
Names and Synonyms:
2-Bromo-5-Nitrobenzoic Acid
Benzoic acid, 2-bromo-5-nitro-
2-Bromo-5-nitrobenzoic acid
NSC 52211
Identifiers:
SMILES:
O=C(O)c1cc([N+](=O)[O-])ccc1Br
InChI:
InChI=1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
Key Properties
Melting Point
180-181 °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 | 246.02 g/mol | CAS Common Chemistry |
| 246.016 g/mol | RDKit | |
| 244.932369708 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1Br)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UVFWYVCDRKRAJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 2.0555000000000003 | RDKit |
| Molar Refractivity | 47.75570000000001 | RDKit |
