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Molecule
2,3-Dihydro-1,4-Benzodioxin-2-Methanol
CAS: 3663-82-9 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3663-82-9
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
3663-82-9
SMILES
OCC1COc2ccccc2O1
InChI Key
GWQOQQVKVOOHTI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2
Names and Synonyms
- 2,3-Dihydro-1,4-Benzodioxin-2-Methanol Systematic Name
- 1,4-Benzodioxin-2-methanol, 2,3-dihydro- Synonym
- 1,4-Benzodioxan-2-methanol Synonym
- 2,3-Dihydro-1,4-benzodioxin-2-methanol Synonym
- 2-(Hydroxymethyl)-1,4-benzodioxan Synonym
- 2-(Hydroxymethyl)-1,4-benzodioxane Synonym
- 1,4-Benzodioxane-2-methanol Synonym
- (2,3-Dihydro-1,4-benzodioxin-2-yl)methanol Synonym
- NSC 1880 Synonym
- NSC 24520 Synonym
- NSC 36118 Synonym
- NSC 36578 Synonym
- NSC 403800 Synonym
- NSC 51502 Synonym
- (1,4-Benzodioxan-2-yl)methanol Synonym
- 2-(Hydroxymethyl)-2,3-dihydro-1,4-benzodioxane Synonym
- 2,3-Dihydro-1,4-benzodioxin-3-ylmethanol Synonym
- 2-Hydroxymethyl-2,3-dihydrobenzo[1,4]dioxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | OCC1OC=2C=CC=CC2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GWQOQQVKVOOHTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-1,4-benzodioxin-2-methanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.8187 | RDKit |
| Molar Refractivity | 43.43880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
| Boiling Point | 154-155 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
