Back to Search
Coumarin
CAS: 91-64-5 | C9H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-64-5
Molecular Formula:
C9H6O2
Molecular Mass:
146.14 g/mol
Names and Synonyms:
Coumarin
2H-1-Benzopyran-2-one
Coumarin
1,2-Benzopyrone
cis-o-Coumarinic acid lactone
Coumarinic anhydride
o-Hydroxycinnamic acid lactone
Tonka bean camphor
2-Propenoic acid, 3-(2-hydroxyphenyl)-, δ-lactone
Benzo-α-pyrone
Rattex
5,6-Benzo-2-pyrone
NSC 8774
2-Chromenone
2H-Chromen-2-one
2H-Benzopyran-2-one
Lympedim
Identifiers:
SMILES:
O=c1ccc2ccccc2o1
InChI:
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Key Properties
Boiling Point
301.71 °C
CAS Common Chemistry
Melting Point
71 °C
CAS Common Chemistry
Density
0.94 g/cm³
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 | 146.14 g/mol | CAS Common Chemistry |
| 146.14499999999998 g/mol | RDKit | |
| 146.036779432 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.935 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coumarin | CAS Common Chemistry |
| Boiling Point | 301.71 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | Coumarin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.793 | RDKit |
| Molar Refractivity | 42.484000000000016 | RDKit |
