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2-Bromo-5-(Trifluoromethyl)Benzoic Acid
CAS: 1483-56-3 | C8H4BrF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1483-56-3
Molecular Formula:
C8H4BrF3O2
Molecular Mass:
269.02 g/mol
Names and Synonyms:
2-Bromo-5-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 2-bromo-5-(trifluoromethyl)-
m-Toluic acid, 6-bromo-α,α,α-trifluoro-
2-Bromo-5-(trifluoromethyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(C(F)(F)F)ccc1Br
InChI:
InChI=1S/C8H4BrF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
Key Properties
Melting Point
116-117 °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 | 269.02 g/mol | CAS Common Chemistry |
| 269.01599999999996 g/mol | RDKit | |
| 267.934676128 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1Br)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=REBQGRPKXYIJDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1661 | RDKit |
| Molar Refractivity | 46.10330000000001 | RDKit |
