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Molecule
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
Identifiers
CAS Registry Number
4442-54-0
SMILES
O=C(O)c1ccc2c(c1)OCCO2
InChI Key
JWZQJTGQFHIRFQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,3-Dihydro-1,4-Benzodioxin-6-Carboxylic Acid Systematic Name
- 2,3-Dihydro-1,4-benzodioxane-6-carboxylic acid Synonym
- 1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro- Synonym
- 1,4-Benzodioxan-6-carboxylic acid Synonym
- 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid Synonym
- 1,4-Benzodioxane-6-carboxylic acid Synonym
- 3,4-Ethylenedioxybenzoic acid Synonym
- 2,3-Dihydrobenzo[1,4]dioxine-6-carboxylic acid Synonym
- 2,3-Dihydrobenzo[1,4]dioxin-6-carboxylic acid Synonym
- 2,3-Dihydrobenzo[b][1,4]-dioxin-6-carboxylic acid Synonym
- 2,3-Dihydrobenzo[b][1,4]dioxine-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999993 g/mol | RDKit | |
| 180.159 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.1559999999999997 | RDKit |
| 1.156 | RDKit | |
| Molar Refractivity | 44.39130000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 180.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
