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Maclurin
CAS: 519-34-6 | C13H10O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
519-34-6
Molecular Formula:
C13H10O6
Molecular Mass:
262.22 g/mol
Names and Synonyms:
Maclurin
Methanone, (3,4-dihydroxyphenyl)(2,4,6-trihydroxyphenyl)-
Benzophenone, 2,3′,4,4′,6-pentahydroxy-
Maclurin
(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone
C.I. 75240
C.I. Natural Yellow 11
Morintannic acid
Moritannic acid
Patent Fustin
2,3′,4,4′,6-Pentahydroxybenzophenone
Laguncurin
Kino-yellow
Macurin
NSC 83240
Identifiers:
SMILES:
O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
InChI:
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
Key Properties
Melting Point
222.5 °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 | 262.22 g/mol | CAS Common Chemistry |
| 262.217 g/mol | RDKit | |
| 262.04773804 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C(O)=C1)C=2C(O)=CC(O)=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H | CAS Common Chemistry |
| InChI Key | InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222.5 °C | CAS Common Chemistry |
| Name | Maclurin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.22000000000001 Ų | RDKit |
| LogP | 1.4456000000000007 | RDKit |
| Molar Refractivity | 64.64050000000002 | RDKit |
