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3-Chlorobenzylamine
CAS: 4152-90-3 | C7H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4152-90-3
Molecular Formula:
C7H8ClN
Molecular Mass:
141.60 g/mol
Names and Synonyms:
3-Chlorobenzylamine
Benzenemethanamine, 3-chloro-
Benzylamine, m-chloro-
3-Chlorobenzenemethanamine
m-Chlorobenzylamine
3-Chlorobenzylamine
(3-Chlorophenyl)methanamine
[(3-Chlorophenyl)methyl]amine
1-(3-Chlorophenyl)methanamine
Identifiers:
SMILES:
NCc1cccc(Cl)c1
InChI:
InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
Key Properties
Boiling Point
110-112 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
97-98 °C
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 |
| 141.601 g/mol | RDKit | |
| 141.034526936 g/mol | RDKit | |
| Boiling Point | 110-112 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BJFPYGGTDAYECS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | 3-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 |
