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Molecule
Pentafluorobenzyl Alcohol
CAS: 440-60-8 · C7H3F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 440-60-8
- Molecular Formula
- C7H3F5O
- Molecular Mass
- 198.09 g/mol
Identifiers
CAS Registry Number
440-60-8
SMILES
OCc1c(F)c(F)c(F)c(F)c1F
InChI Key
PGJYYCIOYBZTPU-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
Names and Synonyms
- Pentafluorobenzyl Alcohol Synonym
- Benzenemethanol, 2,3,4,5,6-pentafluoro- Synonym
- Benzyl alcohol, 2,3,4,5,6-pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzenemethanol Synonym
- 2,3,4,5,6-Pentafluorobenzyl alcohol Synonym
- (Pentafluorophenyl)methanol Synonym
- (Hydroxymethyl)pentafluorobenzene Synonym
- Pentafluorobenzyl alcohol Synonym
- NSC 97003 Synonym
- (Perfluorophenyl)methanol Synonym
- (2,3,4,5,6-Pentafluorophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.09 g/mol | CAS Common Chemistry |
| 198.08999999999997 g/mol | RDKit | |
| Boiling Point | 114.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PGJYYCIOYBZTPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | Pentafluorobenzyl 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 | 1.8744 | RDKit |
| Molar Refractivity | 32.1548 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 198.010405816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 198.09 g/mol. Edit any field — others recompute live.
