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Pentachloroaniline
CAS: 527-20-8 | C6H2Cl5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
527-20-8
Molecular Formula:
C6H2Cl5N
Molecular Mass:
265.35 g/mol
Names and Synonyms:
Pentachloroaniline
Benzenamine, 2,3,4,5,6-pentachloro-
Aniline, 2,3,4,5,6-pentachloro-
Aniline, pentachloro-
2,3,4,5,6-Pentachlorobenzenamine
Pentachloroaniline
2,3,4,5,6-Pentachloroaniline
PCA
Pentachloroaminobenzene
NSC 49579
Identifiers:
SMILES:
Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
Key Properties
Melting Point
235 °C
CAS Common Chemistry
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 | 265.35 g/mol | CAS Common Chemistry |
| 265.35400000000004 g/mol | RDKit | |
| 262.862987464 g/mol | RDKit | |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(N)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KHCZSJXTDDHLGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | Pentachloroaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.5358 | RDKit |
| Molar Refractivity | 55.9044 | RDKit |
