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1,2-Difluoro-4-(Trifluoromethyl)Benzene
CAS: 32137-19-2 | C7H3F5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32137-19-2
- Molecular Formula
- C7H3F5
- Molecular Mass
- 182.09 g/mol
Identifiers
CAS Registry Number
32137-19-2
SMILES
Fc1ccc(C(F)(F)F)cc1F
InChI Key
MVCGQTYWLZSKSB-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
Names and Synonyms
- 1,2-Difluoro-4-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1,2-difluoro-4-(trifluoromethyl)- Synonym
- Toluene, α,α,α,3,4-pentafluoro- Synonym
- 1,2-Difluoro-4-(trifluoromethyl)benzene Synonym
- 3,4-Difluorobenzotrifluoride Synonym
- α,α,α,3,4-Pentafluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.09 g/mol | CAS Common Chemistry |
| 182.091 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MVCGQTYWLZSKSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-98 °C | CAS Common Chemistry |
| Name | 1,2-Difluoro-4-(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 | 2.9836 | RDKit |
| 3.1 | chempirical lib | |
| Molar Refractivity | 31.36 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 182.015491196 g/mol | RDKit |
| Boiling Point | 104 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C7H3F5.
