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Molecule
3-Formylchromone
CAS: 17422-74-1 · C10H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17422-74-1
- Molecular Formula
- C10H6O3
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
17422-74-1
SMILES
O=Cc1coc2ccccc2c1=O
InChI Key
FSMYWBQIMDSGQP-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
Names and Synonyms
- 3-Formylchromone Synonym
- 4H-1-Benzopyran-3-carboxaldehyde, 4-oxo- Synonym
- 4-Oxo-4H-1-benzopyran-3-carboxaldehyde Synonym
- 3-Formylchromone Synonym
- Chromone-3-aldehyde Synonym
- Chromone-3-carboxaldehyde Synonym
- 4-Oxo-4H-chromene-3-carboxaldehyde Synonym
- 4-Oxo-1-benzopyran-3-carboxaldehyde Synonym
- 4-Oxo-4H-benzopyran-3-carboxaldehyde Synonym
- 3-Formyl-4H-1-benzopyran-4-one Synonym
- Chromon-3-carboxaldehyde Synonym
- NSC 291317 Synonym
- 4-Oxobenzopyran-3-carboxaldehyde Synonym
- 4-Oxo-4H-chromen-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.15499999999997 g/mol | RDKit | |
| 174.155 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.70 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=CC1=COC=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=FSMYWBQIMDSGQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-151 °C | CAS Common Chemistry |
| Name | 3-Formylchromone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 1.6054999999999997 | RDKit |
| 1.6055 | RDKit | |
| Molar Refractivity | 47.87150000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.031694052 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 = 174.15 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6O3.
