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Flopropione
CAS: 2295-58-1 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2295-58-1
Molecular Formula:
C9H10O4
Molecular Mass:
182.18 g/mol
Names and Synonyms:
Flopropione
1-Propanone, 1-(2,4,6-trihydroxyphenyl)-
Propiophenone, 2′,4′,6′-trihydroxy-
Phloropropiophenone
1-(2,4,6-Trihydroxyphenyl)-1-propanone
Flopropione
2′,4′,6′-Trihydroxypropiophenone
2,4,6-Trihydroxypropiophenone
RP 13907
Argobyl
Cospanon
Labroda
Labrodax supanate
Propiophloroglucine
Flopropion
Labrodax
13907 R. P.
Phloropropionone
Propionylphloroglucinol
Gallepronin
Spasmoril
Supazlun
Flopion
Spamorin
Supanate
Gasstenon
Profenon
Pasmus
NSC 97909
1-(2,4,6-Trihydroxyphenyl)propan-1-one
Identifiers:
SMILES:
CCC(=O)c1c(O)cc(O)cc1O
InChI:
InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
Key Properties
Melting Point
175.5 °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 | 182.18 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(O)=CC(O)=CC1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTHLEKANMPKYDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.5 °C | CAS Common Chemistry |
| Name | Flopropione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.3961 | RDKit |
| Molar Refractivity | 46.057900000000025 | RDKit |
