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3,4-Dichloroaniline
CAS: 95-76-1 | C6H5Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-76-1
Molecular Formula:
C6H5Cl2N
Molecular Mass:
162.02 g/mol
Names and Synonyms:
3,4-Dichloroaniline
Benzenamine, 3,4-dichloro-
Aniline, 3,4-dichloro-
3,4-Dichlorobenzenamine
DCA (amine)
3,4-Dichloraniline
3,4-Dichloroaniline
3,4-DCA
4,5-Dichloroaniline
m,p-Dichloroaniline
DCA
4-Amino-1,2-dichlorobenzene
LY 004892
3,4-Dichlorophenylamine
NSC 247
Identifiers:
SMILES:
Nc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Key Properties
Boiling Point
272 °C
CAS Common Chemistry
Melting Point
71-72 °C
CAS Common Chemistry
Density
1.33 g/cm³
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 | 162.02 g/mol | CAS Common Chemistry |
| 162.019 g/mol | RDKit | |
| 160.97990452 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 40.87440000000001 | RDKit |
