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7-Chloro-1H-Indole-2-Carboxylic Acid
CAS: 28899-75-4 | C9H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28899-75-4
Molecular Formula:
C9H6ClNO2
Molecular Mass:
195.61 g/mol
Names and Synonyms:
7-Chloro-1H-Indole-2-Carboxylic Acid
1H-Indole-2-carboxylic acid, 7-chloro-
Indole-2-carboxylic acid, 7-chloro-
7-Chloro-1H-indole-2-carboxylic acid
7-Chloro-2-indolecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2cccc(Cl)c2[nH]1
InChI:
InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
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 | 195.61 g/mol | CAS Common Chemistry |
| 195.605 g/mol | RDKit | |
| 195.008706112 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=C(Cl)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NVKAHBFPKVINGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Chloro-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| LogP | 2.5195 | RDKit |
| Molar Refractivity | 50.26800000000001 | RDKit |
