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3-Aminocoumarin
CAS: 1635-31-0 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1635-31-0
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
3-Aminocoumarin
2H-1-Benzopyran-2-one, 3-amino-
Coumarin, 3-amino-
3-Amino-2H-1-benzopyran-2-one
3-Aminocoumarin
3-Amino-2H-chromen-2-one
3-Amino-chromen-2-one
3-Aminochromen-2-one
Identifiers:
SMILES:
Nc1cc2ccccc2oc1=O
InChI:
InChI=1S/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2
Key Properties
Melting Point
130 °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 | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWZHDKGQKYEBKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 3-Aminocoumarin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.23 Ų | RDKit |
| LogP | 1.3752 | RDKit |
| Molar Refractivity | 46.89640000000001 | RDKit |
