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Molecule
3,4-Dichloroaniline
CAS: 95-76-1 · C6H5Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-76-1
- Molecular Formula
- C6H5Cl2N
- Molecular Mass
- 162.02 g/mol
Identifiers
CAS Registry Number
95-76-1
SMILES
Nc1ccc(Cl)c(Cl)c1
InChI Key
SDYWXFYBZPNOFX-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Names and Synonyms
- 3,4-Dichloroaniline Synonym
- Benzenamine, 3,4-dichloro- Synonym
- Aniline, 3,4-dichloro- Synonym
- 3,4-Dichlorobenzenamine Synonym
- DCA (amine) Synonym
- 3,4-Dichloraniline Synonym
- 3,4-Dichloroaniline Synonym
- 3,4-DCA Synonym
- 4,5-Dichloroaniline Synonym
- m,p-Dichloroaniline Synonym
- DCA Synonym
- 4-Amino-1,2-dichlorobenzene Synonym
- LY 004892 Synonym
- 3,4-Dichlorophenylamine Synonym
- NSC 247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.02 g/mol | CAS Common Chemistry |
| 162.019 g/mol | RDKit | |
| 162.013 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 272 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SDYWXFYBZPNOFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 3,4-Dichloroaniline | 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 | 2.5756000000000006 | RDKit |
| 2.5756 | RDKit | |
| Molar Refractivity | 40.87440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.97990452 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
160
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40
20
0 ppm
| 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 = 162.02 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Cl2N.
