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Molecule
5-(1,3,2-Dioxaborinan-2-Yl)-3-Methyl-2-Thiophenecarboxaldehyde
CAS: 374537-98-1 · C9H11BO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 374537-98-1
- Molecular Formula
- C9H11BO3S
- Molecular Mass
- 210.06 g/mol
Identifiers
CAS Registry Number
374537-98-1
SMILES
Cc1cc(B2OCCCO2)sc1C=O
InChI Key
HWKMZYCWSDPJQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BO3S/c1-7-5-9(14-8(7)6-11)10-12-3-2-4-13-10/h5-6H,2-4H2,1H3
Names and Synonyms
- 5-(1,3,2-Dioxaborinan-2-Yl)-3-Methyl-2-Thiophenecarboxaldehyde Systematic Name
- 2-Thiophenecarboxaldehyde, 5-(1,3,2-dioxaborinan-2-yl)-3-methyl- Synonym
- 5-(1,3,2-Dioxaborinan-2-yl)-3-methyl-2-thiophenecarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.06 g/mol | CAS Common Chemistry |
| 210.06300000000002 g/mol | RDKit | |
| 210.063 g/mol | RDKit | |
| 211.947 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1SC(=CC1C)B2OCCCO2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BO3S/c1-7-5-9(14-8(7)6-11)10-12-3-2-4-13-10/h5-6H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HWKMZYCWSDPJQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(1,3,2-Dioxaborinan-2-yl)-3-methyl-2-thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.0011199999999998 | RDKit |
| 1.0011 | RDKit | |
| Molar Refractivity | 56.35250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 210.052195612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 210.06 g/mol. Edit any field — others recompute live.
