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1,3-Dibromo-5-(Trifluoromethyl)Benzene
CAS: 401-84-3 | C7H3Br2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401-84-3
Molecular Formula:
C7H3Br2F3
Molecular Mass:
303.90 g/mol
Names and Synonyms:
1,3-Dibromo-5-(Trifluoromethyl)Benzene
Benzene, 1,3-dibromo-5-(trifluoromethyl)-
Toluene, 3,5-dibromo-α,α,α-trifluoro-
1,3-Dibromo-5-(trifluoromethyl)benzene
3,5-Dibromobenzotrifluoride
3,5-Dibromo-1-(trifluoromethyl)benzene
Identifiers:
SMILES:
FC(F)(F)c1cc(Br)cc(Br)c1
InChI:
InChI=1S/C7H3Br2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
Key Properties
Boiling Point
117-118 °C @ Press: 38 Torr
CAS Common Chemistry
Melting Point
47.4-48.0 °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 | 303.90 g/mol | CAS Common Chemistry |
| 303.903 g/mol | RDKit | |
| 301.85535895600003 g/mol | RDKit | |
| Boiling Point | 117-118 °C @ Press: 38 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Br2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OFNXSUANJLHGQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.4-48.0 °C | CAS Common Chemistry |
| Name | 1,3-Dibromo-5-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.2304 | RDKit |
| Molar Refractivity | 46.84400000000001 | RDKit |
