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Molecule
4-Bromo-5-Fluoro-2-Nitrobenzoic Acid
CAS: 1020717-99-0 · C7H3BrFNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1020717-99-0
- Molecular Formula
- C7H3BrFNO4
- Molecular Mass
- 264.01 g/mol
Identifiers
CAS Registry Number
1020717-99-0
SMILES
O=C(O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChI Key
JZVCMOJSPCGLTC-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
Names and Synonyms
- 4-Bromo-5-Fluoro-2-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 4-bromo-5-fluoro-2-nitro- Synonym
- 4-Bromo-5-fluoro-2-nitrobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.01 g/mol | CAS Common Chemistry |
| 264.00600000000003 g/mol | RDKit | |
| 264.006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=C(Br)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JZVCMOJSPCGLTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-5-fluoro-2-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| 75.6 Ų | chempirical lib | |
| LogP | 2.1946000000000003 | RDKit |
| 2.1946 | RDKit | |
| Molar Refractivity | 47.713699999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.92294789600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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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.
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MW = 264.01 g/mol. Edit any field — others recompute live.
