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6-Methoxy-2-(4-Methoxyphenyl)Benzo[B]Thiophene
CAS: 63675-74-1 | C16H14O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63675-74-1
Molecular Formula:
C16H14O2S
Molecular Mass:
270.35 g/mol
Names and Synonyms:
6-Methoxy-2-(4-Methoxyphenyl)Benzo[B]Thiophene
Benzo[b]thiophene, 6-methoxy-2-(4-methoxyphenyl)-
6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene
2-(4-Methoxyphenyl)-6-methoxybenzo[b]thiophene
2-(4-Methoxyphenyl)-6-methoxybenzothiophene
Identifiers:
SMILES:
COc1ccc(-c2cc3ccc(OC)cc3s2)cc1
InChI:
InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3
Key Properties
Melting Point
193-195 °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 |
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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 | 270.35 g/mol | CAS Common Chemistry |
| 270.353 g/mol | RDKit | |
| 270.071450688 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC(=CC1)C=2SC3=CC(OC)=CC=C3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRWAGCVMOGWQJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.585500000000002 | RDKit |
| Molar Refractivity | 80.36500000000004 | RDKit |
