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Molecule
2,3,4,5,6-Pentafluoro-Α-Phenylbenzenemethanol
CAS: 1944-05-4 · C13H7F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1944-05-4
- Molecular Formula
- C13H7F5O
- Molecular Mass
- 274.19 g/mol
Identifiers
CAS Registry Number
1944-05-4
SMILES
OC(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChI Key
PMIIFKURPQGSMI-UHFFFAOYSA-N
InChI
InChI=1S/C13H7F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5,13,19H
Names and Synonyms
- 2,3,4,5,6-Pentafluoro-Α-Phenylbenzenemethanol Systematic Name
- Benzenemethanol, 2,3,4,5,6-pentafluoro-α-phenyl- Synonym
- Benzhydrol, 2,3,4,5,6-pentafluoro- Synonym
- 2,3,4,5,6-Pentafluoro-α-phenylbenzenemethanol Synonym
- 2,3,4,5,6-Pentafluorobenzhydrol Synonym
- (Pentafluorophenyl)(phenyl)methanol Synonym
- 1-Phenyl-1-(2,3,4,5,6-pentafluorophenyl)methanol Synonym
- (2,3,4,5,6-Pentafluorophenyl)-phenylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.19 g/mol | CAS Common Chemistry |
| 274.18799999999993 g/mol | RDKit | |
| 274.188 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)C(O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H7F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5,13,19H | CAS Common Chemistry |
| InChI Key | InChIKey=PMIIFKURPQGSMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluoro-α-phenylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.463800000000001 | RDKit |
| 3.4638 | RDKit | |
| Molar Refractivity | 56.735800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 274.04170594400006 g/mol | RDKit |
| Boiling Point | 115-117 °C @ 1.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 274.19 g/mol. Edit any field — others recompute live.
