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Molecule
1-(Pentafluorophenyl)Ethanol
CAS: 75853-08-6 · C8H5F5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75853-08-6
- Molecular Formula
- C8H5F5O
- Molecular Mass
- 212.12 g/mol
Identifiers
CAS Registry Number
75853-08-6
SMILES
CC(O)c1c(F)c(F)c(F)c(F)c1F
InChI Key
WYUNHWKTLDBPLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3
Names and Synonyms
- 1-(Pentafluorophenyl)Ethanol Systematic Name
- Benzenemethanol, 2,3,4,5,6-pentafluoro-α-methyl- Synonym
- Benzyl alcohol, 2,3,4,5,6-pentafluoro-α-methyl- Synonym
- 2,3,4,5,6-Pentafluoro-α-methylbenzenemethanol Synonym
- 2,3,4,5,6-Pentafluoro-α-methylbenzyl alcohol Synonym
- 1-(Pentafluorophenyl)ethanol Synonym
- (±)-1-(Pentafluorophenyl)ethanol Synonym
- (RS)-α-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol Synonym
- NSC 97014 Synonym
- 1-(2,3,4,5,6-Pentafluorophenyl)ethanol Synonym
- 1-(Pentafluorophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.12 g/mol | CAS Common Chemistry |
| 212.11699999999996 g/mol | RDKit | |
| 212.117 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYUNHWKTLDBPLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Pentafluorophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.435400000000001 | RDKit |
| 2.4354 | RDKit | |
| Molar Refractivity | 36.865800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 212.02605588 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 37 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 212.12 g/mol. Edit any field — others recompute live.
