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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
Names and Synonyms:
2,3-Dihydro-1,4-Benzodioxin-2-Methanol
1,4-Benzodioxin-2-methanol, 2,3-dihydro-
1,4-Benzodioxan-2-methanol
2,3-Dihydro-1,4-benzodioxin-2-methanol
2-(Hydroxymethyl)-1,4-benzodioxan
2-(Hydroxymethyl)-1,4-benzodioxane
1,4-Benzodioxane-2-methanol
(2,3-Dihydro-1,4-benzodioxin-2-yl)methanol
NSC 1880
NSC 24520
NSC 36118
NSC 36578
NSC 403800
NSC 51502
(1,4-Benzodioxan-2-yl)methanol
2-(Hydroxymethyl)-2,3-dihydro-1,4-benzodioxane
2,3-Dihydro-1,4-benzodioxin-3-ylmethanol
2-Hydroxymethyl-2,3-dihydrobenzo[1,4]dioxin
Identifiers:
SMILES:
OCC1COc2ccccc2O1
InChI:
InChI=1S/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2
Key Properties
Boiling Point
154-155 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
86 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Boiling Point | 154-155 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 | RDKit |
