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2-Chloro-4-Fluoro-5-Methylaniline
CAS: 124185-35-9 | C7H7ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124185-35-9
Molecular Formula:
C7H7ClFN
Molecular Mass:
159.59 g/mol
Names and Synonyms:
2-Chloro-4-Fluoro-5-Methylaniline
Benzenamine, 2-chloro-4-fluoro-5-methyl-
2-Chloro-4-fluoro-5-methylbenzenamine
2-Chloro-4-fluoro-5-methylaniline
Identifiers:
SMILES:
Cc1cc(N)c(Cl)cc1F
InChI:
InChI=1S/C7H7ClFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3
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 | 159.59 g/mol | CAS Common Chemistry |
| 159.591 g/mol | RDKit | |
| 159.025105124 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Cl)C(N)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OXINUINVVAJJSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-fluoro-5-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.36972 | RDKit |
| Molar Refractivity | 40.559400000000004 | RDKit |
