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Molecule
4-Methyl-2,3,5,6-Tetrafluorobenzyl Alcohol
CAS: 79538-03-7 · C8H6F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79538-03-7
- Molecular Formula
- C8H6F4O
- Molecular Mass
- 194.13 g/mol
Identifiers
CAS Registry Number
79538-03-7
SMILES
Cc1c(F)c(F)c(CO)c(F)c1F
InChI Key
PJCSTULKVNHEGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3
Names and Synonyms
- 4-Methyl-2,3,5,6-Tetrafluorobenzyl Alcohol Systematic Name
- Benzenemethanol, 2,3,5,6-tetrafluoro-4-methyl- Synonym
- 2,3,5,6-Tetrafluoro-4-methylbenzenemethanol Synonym
- 2,3,5,6-Tetrafluoro-4-methylbenzyl alcohol Synonym
- 4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.13 g/mol | CAS Common Chemistry |
| 194.12699999999998 g/mol | RDKit | |
| 194.127 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(C(F)=C(F)C1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJCSTULKVNHEGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | 4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.04372 | RDKit |
| 2.0437 | RDKit | |
| Molar Refractivity | 36.93380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 194.035477692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 194.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F4O.
