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Molecule
4-Chloro-3-(2-Pyridinyl)Benzenamine
CAS: 879088-41-2 · C11H9ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 879088-41-2
- Molecular Formula
- C11H9ClN2
- Molecular Mass
- 204.66 g/mol
Identifiers
CAS Registry Number
879088-41-2
SMILES
Nc1ccc(Cl)c(-c2ccccn2)c1
InChI Key
QWVLHTCIAZPQAY-UHFFFAOYSA-N
InChI
InChI=1S/C11H9ClN2/c12-10-5-4-8(13)7-9(10)11-3-1-2-6-14-11/h1-7H,13H2
Names and Synonyms
- 4-Chloro-3-(2-Pyridinyl)Benzenamine Systematic Name
- Benzenamine, 4-chloro-3-(2-pyridinyl)- Synonym
- 4-Chloro-3-(2-pyridinyl)benzenamine Synonym
- 4-Chloro-3-(2-pyridyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.66 g/mol | CAS Common Chemistry |
| 204.66000000000005 g/mol | RDKit | |
| 204.657 g/mol | chempirical lib | |
| 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 |
| 38.38 Ų | chempirical lib | |
| LogP | 2.9842000000000013 | RDKit |
| 2.9842 | RDKit | |
| Molar Refractivity | 59.09540000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.045425968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 204.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9ClN2.
