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3,5-Dichloro-4-Fluorobenzenamine
CAS: 2729-34-2 | C6H4Cl2FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2729-34-2
Molecular Formula:
C6H4Cl2FN
Molecular Mass:
180.01 g/mol
Names and Synonyms:
3,5-Dichloro-4-Fluorobenzenamine
Benzenamine, 3,5-dichloro-4-fluoro-
Aniline, 3,5-dichloro-4-fluoro-
3,5-Dichloro-4-fluorobenzenamine
3,5-Dichloro-4-fluoroaniline
3,5-Dichloro-4-fluorophenylamine
Identifiers:
SMILES:
Nc1cc(Cl)c(F)c(Cl)c1
InChI:
InChI=1S/C6H4Cl2FN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
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 | 180.01 g/mol | CAS Common Chemistry |
| 180.00900000000001 g/mol | RDKit | |
| 178.970482708 g/mol | RDKit | |
| Canonical SMILES | FC1=C(Cl)C=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2FN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NKTZSKQMAITPBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichloro-4-fluorobenzenamine | 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 | 2.7147000000000006 | RDKit |
| Molar Refractivity | 40.83240000000001 | RDKit |
