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1-Fluoro-3-Methoxybenzene
CAS: 456-49-5 | C7H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
456-49-5
Molecular Formula:
C7H7FO
Molecular Mass:
126.13 g/mol
Names and Synonyms:
1-Fluoro-3-Methoxybenzene
Benzene, 1-fluoro-3-methoxy-
Anisole, m-fluoro-
1-Fluoro-3-methoxybenzene
3-Fluoroanisole
m-Fluoroanisole
m-Fluorophenyl methyl ether
m-Fluoroanisole
NSC 88277
3-Methoxyphenyl fluoride
Identifiers:
SMILES:
COc1cccc(F)c1
InChI:
InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Key Properties
Boiling Point
159 °C
CAS Common Chemistry
Melting Point
-35 °C
CAS Common Chemistry
Density
1.11 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 | 126.13 g/mol | CAS Common Chemistry |
| 126.12999999999998 g/mol | RDKit | |
| 126.048093064 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.107 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFJNOXOAIFNSBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | 1-Fluoro-3-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8342999999999998 | RDKit |
| Molar Refractivity | 32.952 | RDKit |
