Back to Search
Phloroglucinol
CAS: 108-73-6 | C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-73-6
Molecular Formula:
C6H6O3
Molecular Weight:
126.11099999999996 g/mol
Names and Synonyms:
Phloroglucinol
2,4,6-Benzenetriol
3,5-Dihydroxyphenol
NSC 1572
Spasfon-Lyoc
Dilospan S
Phloroglucine
1,3,5-Trihydroxybenzene
sym-Trihydroxybenzene
Phloroglucin
Benzene-s-triol
Phloroglucinol
1,3,5-Benzenetriol
Identifiers:
SMILES:
Oc1cc(O)cc(O)c1
InChI:
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8033999999999999 | RDKit |
| molecular_mass | 126.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phloroglucinol None | Legacy Database |
| cas-canonical-smile | OC=1C=C(O)C=C(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H None | Legacy Database |
| cas-inchi-key | InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 218.5 °C None | Legacy Database |
| cas-name | Phloroglucinol None | Legacy Database |
| wikipedia-name | Phloroglucinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.436399999999995 | RDKit |
