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Bis(Pentafluorophenyl)Methanol
CAS: 1766-76-3 | C13H2F10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1766-76-3
Molecular Formula:
C13H2F10O
Molecular Mass:
364.14 g/mol
Names and Synonyms:
Bis(Pentafluorophenyl)Methanol
Benzenemethanol, 2,3,4,5,6-pentafluoro-α-(2,3,4,5,6-pentafluorophenyl)-
Benzhydrol, 2,2′,3,3′,4,4′,5,5′,6,6′-decafluoro-
Benzenemethanol, 2,3,4,5,6-pentafluoro-α-(pentafluorophenyl)-
2,3,4,5,6-Pentafluoro-α-(2,3,4,5,6-pentafluorophenyl)benzenemethanol
Bis(pentafluorophenyl)methanol
NSC 97029
Decafluorobenzhydrol
Identifiers:
SMILES:
OC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C13H2F10O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17/h13,24H
Key Properties
Melting Point
79-80 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.14 g/mol | CAS Common Chemistry |
| 364.138 g/mol | RDKit | |
| 363.99459688400003 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)C(O)C=2C(F)=C(F)C(F)=C(F)C2F | CAS Common Chemistry |
| InChI | InChI=1S/C13H2F10O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17/h13,24H | CAS Common Chemistry |
| InChI Key | InChIKey=WRLLBTKDSCJOBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | Bis(pentafluorophenyl)methanol | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 4.1593 | RDKit |
| Molar Refractivity | 56.52579999999998 | RDKit |
