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4-Amino-7-Chloroquinoline
CAS: 1198-40-9 | C9H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-40-9
Molecular Formula:
C9H7ClN2
Molecular Mass:
178.62 g/mol
Names and Synonyms:
4-Amino-7-Chloroquinoline
4-Quinolinamine, 7-chloro-
Quinoline, 4-amino-7-chloro-
7-Chloro-4-quinolinamine
4-Amino-7-chloroquinoline
7-Chloro-4-aminoquinoline
BM 07365
NSC 119495
NSC 13
7-Chloroquinolin-4-amine
(7-Chloroquinolin-4-yl)-amine
Identifiers:
SMILES:
Nc1ccnc2cc(Cl)ccc12
InChI:
InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)
Key Properties
Melting Point
150-152.5 °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 | 178.62 g/mol | CAS Common Chemistry |
| 178.62199999999999 g/mol | RDKit | |
| 178.029775904 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=CC2N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NDRZSRWMMUGOBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152.5 °C | CAS Common Chemistry |
| Name | 4-Amino-7-chloroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 2.4704000000000006 | RDKit |
| Molar Refractivity | 51.165400000000005 | RDKit |
