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Molecule
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
Identifiers
CAS Registry Number
1766-76-3
SMILES
OC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChI Key
WRLLBTKDSCJOBL-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(Pentafluorophenyl)Methanol Synonym
- Benzenemethanol, 2,3,4,5,6-pentafluoro-α-(2,3,4,5,6-pentafluorophenyl)- Synonym
- Benzhydrol, 2,2′,3,3′,4,4′,5,5′,6,6′-decafluoro- Synonym
- Benzenemethanol, 2,3,4,5,6-pentafluoro-α-(pentafluorophenyl)- Synonym
- 2,3,4,5,6-Pentafluoro-α-(2,3,4,5,6-pentafluorophenyl)benzenemethanol Synonym
- Bis(pentafluorophenyl)methanol Synonym
- NSC 97029 Synonym
- Decafluorobenzhydrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.14 g/mol | CAS Common Chemistry |
| 364.138 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 363.99459688400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 364.14 g/mol. Edit any field — others recompute live.
