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Molecule
1,4-Difluoro-2-(Trifluoromethyl)Benzene
CAS: 393-38-4 · C7H3F5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 393-38-4
- Molecular Formula
- C7H3F5
- Molecular Mass
- 182.09 g/mol
Identifiers
CAS Registry Number
393-38-4
SMILES
Fc1ccc(F)c(C(F)(F)F)c1
InChI Key
BLDOSVXRDMTZQE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F5/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
Names and Synonyms
- 1,4-Difluoro-2-(Trifluoromethyl)Benzene Synonym
- Benzene, 1,4-difluoro-2-(trifluoromethyl)- Synonym
- Toluene, α,α,α,2,5-pentafluoro- Synonym
- 1,4-Difluoro-2-(trifluoromethyl)benzene Synonym
- 2,5-Difluorobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.09 g/mol | CAS Common Chemistry |
| 182.09099999999998 g/mol | RDKit | |
| 182.091 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4244 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 107-108 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(F)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F5/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BLDOSVXRDMTZQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 1,4-Difluoro-2-(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 | 2.983600000000001 | RDKit |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 182.09 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F5.
