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Molecule
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
Identifiers
CAS Registry Number
519-34-6
SMILES
O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
InChI Key
XNWPXDGRBWJIES-UHFFFAOYSA-N
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
Names and Synonyms
- Maclurin Common Name
- Methanone, (3,4-dihydroxyphenyl)(2,4,6-trihydroxyphenyl)- Synonym
- Benzophenone, 2,3′,4,4′,6-pentahydroxy- Synonym
- Maclurin Synonym
- (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone Synonym
- C.I. 75240 Synonym
- C.I. Natural Yellow 11 Synonym
- Morintannic acid Synonym
- Moritannic acid Synonym
- Patent Fustin Synonym
- 2,3′,4,4′,6-Pentahydroxybenzophenone Synonym
- Laguncurin Synonym
- Kino-yellow Synonym
- Macurin Synonym
- NSC 83240 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.22 g/mol | CAS Common Chemistry |
| 262.217 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 |
| 118.22 Ų | RDKit | |
| LogP | 1.4456000000000007 | RDKit |
| 1.4456 | RDKit | |
| Molar Refractivity | 64.64050000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.04773804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 262.22 g/mol. Edit any field — others recompute live.
