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Molecule
Pentachloroaniline
CAS: 527-20-8 · C6H2Cl5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-20-8
- Molecular Formula
- C6H2Cl5N
- Molecular Mass
- 265.35 g/mol
Identifiers
CAS Registry Number
527-20-8
SMILES
Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI Key
KHCZSJXTDDHLGJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
Names and Synonyms
- Pentachloroaniline Synonym
- Benzenamine, 2,3,4,5,6-pentachloro- Synonym
- Aniline, 2,3,4,5,6-pentachloro- Synonym
- Aniline, pentachloro- Synonym
- 2,3,4,5,6-Pentachlorobenzenamine Synonym
- Pentachloroaniline Synonym
- 2,3,4,5,6-Pentachloroaniline Synonym
- PCA Synonym
- Pentachloroaminobenzene Synonym
- NSC 49579 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.35 g/mol | CAS Common Chemistry |
| 265.35400000000004 g/mol | RDKit | |
| 265.354 g/mol | RDKit | |
| 265.339 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.862987464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 265.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl5N.
