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3,4-Dihydro-3-(4-Hydroxyphenyl)-2H-1-Benzopyran-7-Ol
CAS: 94105-90-5 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94105-90-5
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
3,4-Dihydro-3-(4-Hydroxyphenyl)-2H-1-Benzopyran-7-Ol
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-
3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
(±)-Equol
NV 07α
7,4′-Homoisoflavane
Identifiers:
SMILES:
Oc1ccc(C2COc3cc(O)ccc3C2)cc1
InChI:
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
Key Properties
Melting Point
158 °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 | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C2COC3=CC(O)=CC=C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADFCQWZHKCXPAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 2.8165000000000004 | RDKit |
| Molar Refractivity | 68.15360000000004 | RDKit |
