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4,4'-Dihydroxybenzophenone
CAS: 611-99-4 | C13H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-99-4
Molecular Formula:
C13H10O3
Molecular Mass:
214.22 g/mol
Names and Synonyms:
4,4'-Dihydroxybenzophenone
Methanone, bis(4-hydroxyphenyl)-
Benzophenone, 4,4′-dihydroxy-
Bis(4-hydroxyphenyl)methanone
p,p′-Dihydroxybenzophenone
Bis(4-hydroxyphenyl) ketone
Bis(p-hydroxy)benzophenone
HBP (ketone)
4,4′-Dihydroxydiphenyl ketone
HBP
4,4′-Dihydroxybenzophenone
NSC 2831
4,4′-Hydroxybenzophenone
4-DHB
Identifiers:
SMILES:
O=C(c1ccc(O)cc1)c1ccc(O)cc1
InChI:
InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
Key Properties
Boiling Point
444 °C
CAS Common Chemistry
Melting Point
210 °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 | 214.22 g/mol | CAS Common Chemistry |
| 214.06299418 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%27-Dihydroxybenzophenone | CAS Common Chemistry |
| Boiling Point | 444 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H | CAS Common Chemistry |
| InChI Key | InChIKey=RXNYJUSEXLAVNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 4,4′-Dihydroxybenzophenone | CAS Common Chemistry |
| 4,4'-Dihydroxybenzophenone | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.3288 | RDKit |
| Molar Refractivity | 59.646100000000025 | RDKit |
