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Molecule
Phloroglucinol
CAS: 108-73-6 · C6H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-73-6
- Molecular Formula
- C6H6O3
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
108-73-6
SMILES
Oc1cc(O)cc(O)c1
InChI Key
QCDYQQDYXPDABM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
Names and Synonyms
- Phloroglucinol Common Name
- 1,3,5-Benzenetriol Synonym
- Phloroglucinol Synonym
- Benzene-s-triol Synonym
- Phloroglucin Synonym
- sym-Trihydroxybenzene Synonym
- 1,3,5-Trihydroxybenzene Synonym
- Phloroglucine Synonym
- Dilospan S Synonym
- Spasfon-Lyoc Synonym
- NSC 1572 Synonym
- 3,5-Dihydroxyphenol Synonym
- 2,4,6-Benzenetriol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999996 g/mol | RDKit | |
| 126.111 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phloroglucinol | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H | CAS Common Chemistry |
| InChI Key | InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218.5 °C | CAS Common Chemistry |
| Name | Phloroglucinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 0.8033999999999999 | RDKit |
| 0.8034 | RDKit | |
| Molar Refractivity | 31.436399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 126.031694052 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 = 126.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O3.
