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Pentafluoroanisole
CAS: 389-40-2 | C7H3F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
389-40-2
Molecular Formula:
C7H3F5O
Molecular Mass:
198.09 g/mol
Names and Synonyms:
Pentafluoroanisole
Benzene, 1,2,3,4,5-pentafluoro-6-methoxy-
Anisole, 2,3,4,5,6-pentafluoro-
Benzene, pentafluoromethoxy-
1,2,3,4,5-Pentafluoro-6-methoxybenzene
2,3,4,5,6-Pentafluoroanisole
Pentafluoroanisole
Methyl pentafluorophenyl ether
Pentafluorophenyl methyl ether
Methoxypentafluorobenzene
NSC 21631
Identifiers:
SMILES:
COc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C7H3F5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
Key Properties
Boiling Point
138.5 °C
CAS Common Chemistry
Melting Point
-37 °C
CAS Common Chemistry
Density
1.50 g/cm³
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 | 198.09 g/mol | CAS Common Chemistry |
| 198.08999999999997 g/mol | RDKit | |
| 198.010405816 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.4960 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 138.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(OC)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRQUIRABLIQJRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -37 °C | CAS Common Chemistry |
| Name | Pentafluoroanisole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.3907000000000007 | RDKit |
| Molar Refractivity | 32.784000000000006 | RDKit |
