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2-Chloro-1-Fluoro-4-Methoxybenzene
CAS: 202925-07-3 | C7H6ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202925-07-3
Molecular Formula:
C7H6ClFO
Molecular Mass:
160.58 g/mol
Names and Synonyms:
2-Chloro-1-Fluoro-4-Methoxybenzene
Benzene, 2-chloro-1-fluoro-4-methoxy-
2-Chloro-1-fluoro-4-methoxybenzene
3-Chloro-4-fluoroanisole
Identifiers:
SMILES:
COc1ccc(F)c(Cl)c1
InChI:
InChI=1S/C7H6ClFO/c1-10-5-2-3-7(9)6(8)4-5/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.58 g/mol | CAS Common Chemistry |
| 160.575 g/mol | RDKit | |
| 160.009120712 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(OC)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClFO/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWKKEILFRAYSDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-fluoro-4-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4877000000000002 | RDKit |
| Molar Refractivity | 37.96200000000002 | RDKit |
