Back to Search
4-Chloro-3-(2-Pyridinyl)Benzenamine
CAS: 879088-41-2 | C11H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
879088-41-2
Molecular Formula:
C11H9ClN2
Molecular Mass:
204.66 g/mol
Names and Synonyms:
4-Chloro-3-(2-Pyridinyl)Benzenamine
Benzenamine, 4-chloro-3-(2-pyridinyl)-
4-Chloro-3-(2-pyridinyl)benzenamine
4-Chloro-3-(2-pyridyl)aniline
Identifiers:
SMILES:
Nc1ccc(Cl)c(-c2ccccn2)c1
InChI:
InChI=1S/C11H9ClN2/c12-10-5-4-8(13)7-9(10)11-3-1-2-6-14-11/h1-7H,13H2
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 | 204.66 g/mol | CAS Common Chemistry |
| 204.66000000000005 g/mol | RDKit | |
| 204.045425968 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC(N)=CC1C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9ClN2/c12-10-5-4-8(13)7-9(10)11-3-1-2-6-14-11/h1-7H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWVLHTCIAZPQAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-(2-pyridinyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 2.9842000000000013 | RDKit |
| Molar Refractivity | 59.09540000000002 | RDKit |
