Back to Search
3,4-Dichlorobenzenemethanamine
CAS: 102-49-8 | C7H7Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-49-8
Molecular Formula:
C7H7Cl2N
Molecular Mass:
176.05 g/mol
Names and Synonyms:
3,4-Dichlorobenzenemethanamine
Benzenemethanamine, 3,4-dichloro-
Benzylamine, 3,4-dichloro-
3,4-Dichlorobenzenemethanamine
3,4-Dichlorobenzylamine
(3,4-Dichlorophenyl)methanamine
((3,4-Dichlorophenyl)methyl)amine
NSC 25065
1-(3,4-Dichlorophenyl)methanamine
Identifiers:
SMILES:
NCc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
Key Properties
Boiling Point
139-140 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
332-333 °C @ Solvent: Dimethylformamide
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 | 176.05 g/mol | CAS Common Chemistry |
| 176.046 g/mol | RDKit | |
| 174.995554584 g/mol | RDKit | |
| Boiling Point | 139-140 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IXHNFOOSLAWRBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 332-333 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4521000000000006 | RDKit |
| Molar Refractivity | 44.35340000000001 | RDKit |
