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4-Chloro-2-Fluoro-1-Methoxybenzene
CAS: 452-09-5 | C7H6ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-09-5
Molecular Formula:
C7H6ClFO
Molecular Weight:
160.575 g/mol
Names and Synonyms:
4-Chloro-2-Fluoro-1-Methoxybenzene
1-Chloro-3-fluoro-4-methoxybenzene
NSC 10330
4-Chloro-2-fluoroanisole
4-Chloro-2-fluoro-1-methoxybenzene
Anisole, 4-chloro-2-fluoro-
Benzene, 4-chloro-2-fluoro-1-methoxy-
Identifiers:
SMILES:
COc1ccc(Cl)cc1F
InChI:
InChI=1S/C7H6ClFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 160.575 g/mol | RDKit |
| Exact | Exact Molecular Weight | 160.009120712 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Physical Properties | LogP | 2.4877000000000002 | RDKit |
| molecular_mass | 160.58 g/mol | Legacy Database | |
| cas-boiling-point | 102-103 °C @ Press: 48 Torr | Legacy Database | |
| cas-canonical-smile | FC1=CC(Cl)=CC=C1OC | Legacy Database | |
| cas-inchi | InChI=1S/C7H6ClFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QIUCVZDNIUACJN-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Chloro-2-fluoro-1-methoxybenzene | Legacy Database | |
| Molar | Molar Refractivity | 37.96200000000002 | RDKit |
