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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 Weight:
152.14899999999997 g/mol
Names and Synonyms:
3′,4′-Dihydroxyacetophenone
4-Acetyl-1,2-dihydroxybenzene
Pungenol
1-(3,4-Dihydroxyphenyl)ethan-1-one
4-Acetylcatechol
Qingxintong
4-Acetylpyrocatechol
3′,4′-Dihydroxyacetophenone
4-Acetyl-1,2-benzenediol
Acetopyrocatechol
4-Acetopyrocatechol
1-(3,4-Dihydroxyphenyl)ethanone
Acetophenone, 3′,4′-dihydroxy-
Ethanone, 1-(3,4-dihydroxyphenyl)-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 127-133 °C @ Press: 11 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C1=CC=C(O)C(O)=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=UCQUAMAQHHEXGD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 118-119 °C | Legacy Database | |
| cas-name | 3′,4′-Dihydroxyacetophenone | Legacy Database | |
| LogP | 1.3004 | RDKit | |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 57.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.776100000000014 | RDKit |
