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3′,4′-Dihydroxyacetophenone
CAS: 1197-09-7 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1197-09-7
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
3′,4′-Dihydroxyacetophenone
Ethanone, 1-(3,4-dihydroxyphenyl)-
Acetophenone, 3′,4′-dihydroxy-
1-(3,4-Dihydroxyphenyl)ethanone
4-Acetopyrocatechol
Acetopyrocatechol
4-Acetyl-1,2-benzenediol
3′,4′-Dihydroxyacetophenone
4-Acetylpyrocatechol
Qingxintong
4-Acetylcatechol
1-(3,4-Dihydroxyphenyl)ethan-1-one
Pungenol
4-Acetyl-1,2-dihydroxybenzene
Identifiers:
SMILES:
CC(=O)c1ccc(O)c(O)c1
InChI:
InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
Key Properties
Boiling Point
127-133 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
118-119 °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 | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.047344116 g/mol | RDKit | |
| Boiling Point | 127-133 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(O)C(O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCQUAMAQHHEXGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 3′,4′-Dihydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.3004 | RDKit |
| Molar Refractivity | 39.776100000000014 | RDKit |
