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Molecule
2,3,4,5,6-Pentafluorotoluene
CAS: 771-56-2 · C7H3F5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 771-56-2
- Molecular Formula
- C7H3F5
- Molecular Mass
- 182.09 g/mol
Identifiers
CAS Registry Number
771-56-2
SMILES
Cc1c(F)c(F)c(F)c(F)c1F
InChI Key
SXPRVMIZFRCAGC-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
Names and Synonyms
- 2,3,4,5,6-Pentafluorotoluene Synonym
- Benzene, 1,2,3,4,5-pentafluoro-6-methyl- Synonym
- Toluene, 2,3,4,5,6-pentafluoro- Synonym
- Benzene, pentafluoromethyl- Synonym
- 1,2,3,4,5-Pentafluoro-6-methylbenzene Synonym
- 2,3,4,5,6-Pentafluorotoluene Synonym
- Methylpentafluorobenzene Synonym
- NSC 88285 Synonym
- Pentafluoro(methyl)benzene 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 | |
| Boiling Point | 117.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SXPRVMIZFRCAGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.8 °C | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluorotoluene | 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 | 2.6905200000000002 | RDKit |
| 2.6905 | RDKit | |
| Molar Refractivity | 30.969 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
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
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MW = 182.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F5.
