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Molecule
3-Chloro-4-Fluoroaniline
CAS: 367-21-5 · C6H5ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 367-21-5
- Molecular Formula
- C6H5ClFN
- Molecular Mass
- 145.56 g/mol
Identifiers
CAS Registry Number
367-21-5
SMILES
Nc1ccc(F)c(Cl)c1
InChI Key
YSEMCVGMNUUNRK-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
Names and Synonyms
- 3-Chloro-4-Fluoroaniline Systematic Name
- Benzenamine, 3-chloro-4-fluoro- Synonym
- Aniline, 3-chloro-4-fluoro- Synonym
- 3-Chloro-4-fluorobenzenamine Synonym
- 3-Chloro-4-fluoroaniline Synonym
- 4-Fluoro-3-chloroaniline Synonym
- m-Chloro-p-fluoroaniline Synonym
- 3-Chloro-4-fluorophenylamine Synonym
- NSC 10290 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.56 g/mol | CAS Common Chemistry |
| 145.56400000000002 g/mol | RDKit | |
| 145.564 g/mol | RDKit | |
| 145.561 g/mol | chempirical lib | |
| Boiling Point | 227.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YSEMCVGMNUUNRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-fluoroaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.0613 | RDKit |
| Molar Refractivity | 35.82240000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.00945506 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 145.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClFN.
