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Phloroglucinol Carboxylic Acid
CAS: 83-30-7 | C7H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-30-7
Molecular Formula:
C7H6O5
Molecular Mass:
170.12 g/mol
Names and Synonyms:
Phloroglucinol Carboxylic Acid
Benzoic acid, 2,4,6-trihydroxy-
2,4,6-Trihydroxybenzoic acid
2,4,6-Trihydroxybenzenecarboxylic acid
Phloroglucinolcarboxylic acid
Phloroglucinic acid
NSC 36720
4,6-Dihydroxysalicylic acid
Identifiers:
SMILES:
O=C(O)c1c(O)cc(O)cc1O
InChI:
InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
Key Properties
Melting Point
160-161 °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 | 170.12 g/mol | CAS Common Chemistry |
| 170.11999999999998 g/mol | RDKit | |
| 170.021523292 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phloroglucinol_carboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C(O)=CC(O)=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IBHWREHFNDMRPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 2,4,6-Trihydroxybenzoic acid | CAS Common Chemistry |
| Phloroglucinol carboxylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 0.5015999999999996 | RDKit |
| Molar Refractivity | 38.39570000000002 | RDKit |
