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Molecule
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
Identifiers
CAS Registry Number
91-64-5
SMILES
O=c1ccc2ccccc2o1
InChI Key
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Names and Synonyms
- Coumarin Synonym
- 2H-1-Benzopyran-2-one Synonym
- Coumarin Synonym
- 1,2-Benzopyrone Synonym
- cis-o-Coumarinic acid lactone Synonym
- Coumarinic anhydride Synonym
- o-Hydroxycinnamic acid lactone Synonym
- Tonka bean camphor Synonym
- 2-Propenoic acid, 3-(2-hydroxyphenyl)-, δ-lactone Synonym
- Benzo-α-pyrone Synonym
- Rattex Synonym
- 5,6-Benzo-2-pyrone Synonym
- NSC 8774 Synonym
- 2-Chromenone Synonym
- 2H-Chromen-2-one Synonym
- 2H-Benzopyran-2-one Synonym
- Lympedim Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14499999999998 g/mol | RDKit | |
| 146.145 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.935 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.036779432 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 = 146.14 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O2.
