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2-Chlorobenzylamine
CAS: 89-97-4 | C7H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-97-4
Molecular Formula:
C7H8ClN
Molecular Mass:
141.60 g/mol
Names and Synonyms:
2-Chlorobenzylamine
Benzenemethanamine, 2-chloro-
Benzylamine, o-chloro-
2-Chlorobenzenemethanamine
2-Chlorobenzylamine
o-Chlorobenzylamine
1-(2-Chlorophenyl)methanamine
NSC 60118
(2-Chlorophenyl)methanamine
α-Amino-2-chlorotoluene
Identifiers:
SMILES:
NCc1ccccc1Cl
InChI:
InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
Key Properties
Boiling Point
211-213 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
227-228 °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 | 141.60 g/mol | CAS Common Chemistry |
| 141.60099999999997 g/mol | RDKit | |
| 141.034526936 g/mol | RDKit | |
| Boiling Point | 211-213 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KDDNKZCVYQDGKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 2-Chlorobenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.7987 | RDKit |
| Molar Refractivity | 39.34340000000001 | RDKit |
