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Molecule
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
Identifiers
CAS Registry Number
124185-35-9
SMILES
Cc1cc(N)c(Cl)cc1F
InChI Key
OXINUINVVAJJSE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3
Names and Synonyms
- 2-Chloro-4-Fluoro-5-Methylaniline Systematic Name
- Benzenamine, 2-chloro-4-fluoro-5-methyl- Synonym
- 2-Chloro-4-fluoro-5-methylbenzenamine Synonym
- 2-Chloro-4-fluoro-5-methylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.59 g/mol | CAS Common Chemistry |
| 159.591 g/mol | RDKit | |
| 159.588 g/mol | chempirical lib | |
| 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 |
| 2.3697 | RDKit | |
| 2.16 | chempirical lib | |
| Molar Refractivity | 40.559400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 159.025105124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 159.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClFN.
