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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
Names and Synonyms:
3-Formylchromone
4H-1-Benzopyran-3-carboxaldehyde, 4-oxo-
4-Oxo-4H-1-benzopyran-3-carboxaldehyde
3-Formylchromone
Chromone-3-aldehyde
Chromone-3-carboxaldehyde
4-Oxo-4H-chromene-3-carboxaldehyde
4-Oxo-1-benzopyran-3-carboxaldehyde
4-Oxo-4H-benzopyran-3-carboxaldehyde
3-Formyl-4H-1-benzopyran-4-one
Chromon-3-carboxaldehyde
NSC 291317
4-Oxobenzopyran-3-carboxaldehyde
4-Oxo-4H-chromen-3-carbaldehyde
Identifiers:
SMILES:
O=Cc1coc2ccccc2c1=O
InChI:
InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
Key Properties
Melting Point
149-151 °C
CAS Common Chemistry
Density
1.70 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 | 174.15 g/mol | CAS Common Chemistry |
| 174.15499999999997 g/mol | RDKit | |
| 174.031694052 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 |
| Molar Refractivity | 47.87150000000001 | RDKit |
