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2,4,4′-Trihydroxybenzophenone
CAS: 1470-79-7 | C13H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1470-79-7
Molecular Formula:
C13H10O4
Molecular Mass:
230.22 g/mol
Names and Synonyms:
2,4,4′-Trihydroxybenzophenone
Methanone, (2,4-dihydroxyphenyl)(4-hydroxyphenyl)-
Benzophenone, 2,4,4′-trihydroxy-
(2,4-Dihydroxyphenyl)(4-hydroxyphenyl)methanone
2,4-Dihydroxyphenyl p-hydroxybenzyl ketone
2,4,4′-Trihydroxybenzophenone
NSC 76052
Identifiers:
SMILES:
O=C(c1ccc(O)cc1)c1ccc(O)cc1O
InChI:
InChI=1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H
Key Properties
Melting Point
203.4-204.0 °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 | 230.22 g/mol | CAS Common Chemistry |
| 230.219 g/mol | RDKit | |
| 230.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H | CAS Common Chemistry |
| InChI Key | InChIKey=OKJFKPFBSPZTAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203.4-204.0 °C | CAS Common Chemistry |
| Name | 2,4,4′-Trihydroxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 2.0344 | RDKit |
| Molar Refractivity | 61.310900000000025 | RDKit |
