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Molecule
2′,5′-Dihydroxypropiophenone
CAS: 938-46-5 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 938-46-5
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
938-46-5
SMILES
CCC(=O)c1cc(O)ccc1O
InChI Key
CFQYIIXIHXUPQT-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,10,12H,2H2,1H3
Names and Synonyms
- 2′,5′-Dihydroxypropiophenone Systematic Name
- 1-Propanone, 1-(2,5-dihydroxyphenyl)- Synonym
- Propiophenone, 2′,5′-dihydroxy- Synonym
- 1-(2,5-Dihydroxyphenyl)-1-propanone Synonym
- 2′,5′-Dihydroxypropiophenone Synonym
- 1-(2,5-dihydroxyphenyl)-1-propanone Synonym
- NSC 87567 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(O)=CC=C1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,10,12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFQYIIXIHXUPQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 2′,5′-Dihydroxypropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.6905000000000001 | RDKit |
| 1.6905 | RDKit | |
| Molar Refractivity | 44.393100000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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.
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
