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Molecule
3′-Hydroxypropiophenone
CAS: 13103-80-5 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13103-80-5
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
13103-80-5
SMILES
CCC(=O)c1cccc(O)c1
InChI Key
YXOGDBMOFMQLEU-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
Names and Synonyms
- 3′-Hydroxypropiophenone Systematic Name
- 1-Propanone, 1-(3-hydroxyphenyl)- Synonym
- Propiophenone, 3′-hydroxy- Synonym
- 1-(3-Hydroxyphenyl)-1-propanone Synonym
- 3′-Hydroxypropiophenone Synonym
- m-Hydroxypropiophenone Synonym
- NSC 63366 Synonym
- (3-Hydroxyphenyl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(O)C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXOGDBMOFMQLEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 3′-Hydroxypropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9848999999999999 | RDKit |
| 1.9849 | RDKit | |
| Molar Refractivity | 42.728300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
