Back to Search
2,3-Dihydro-1,4-Benzodioxin-6-Carboxylic Acid
CAS: 4442-54-0 | C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4442-54-0
Molecular Formula:
C9H8O4
Molecular Mass:
180.16 g/mol
Names and Synonyms:
2,3-Dihydro-1,4-Benzodioxin-6-Carboxylic Acid
2,3-Dihydro-1,4-benzodioxane-6-carboxylic acid
1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro-
1,4-Benzodioxan-6-carboxylic acid
2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid
1,4-Benzodioxane-6-carboxylic acid
3,4-Ethylenedioxybenzoic acid
2,3-Dihydrobenzo[1,4]dioxine-6-carboxylic acid
2,3-Dihydrobenzo[1,4]dioxin-6-carboxylic acid
2,3-Dihydrobenzo[b][1,4]-dioxin-6-carboxylic acid
2,3-Dihydrobenzo[b][1,4]dioxine-6-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)
Key Properties
Melting Point
135-136 °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 | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999993 g/mol | RDKit | |
| 180.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2OCCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JWZQJTGQFHIRFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.1559999999999997 | RDKit |
| Molar Refractivity | 44.39130000000002 | RDKit |
