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Molecule
1,4-Benzodioxan-5-Carboxylic Acid
CAS: 4442-53-9 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4442-53-9
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
4442-53-9
SMILES
O=C(O)c1cccc2c1OCCO2
InChI Key
VCLSWKVAHAJSFL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
Names and Synonyms
- 1,4-Benzodioxan-5-Carboxylic Acid Systematic Name
- 1,4-Benzodioxin-5-carboxylic acid, 2,3-dihydro- Synonym
- 1,4-Benzodioxan-5-carboxylic acid Synonym
- 2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid Synonym
- 1,4-Benzodioxane-5-carboxylic acid Synonym
- 2,3-Dihydrobenzo[1,4]dioxine-5-carboxylic acid Synonym
- 2,3-Dihydro-1,4-benzodioxane-5-carboxylic acid Synonym
- 2,3-Dihydrobenzo[b][1,4]dioxine-5-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)C=1C=CC=C2OCCOC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VCLSWKVAHAJSFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195.5-196.5 °C | CAS Common Chemistry |
| Name | 1,4-Benzodioxan-5-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 | 1.156 | 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
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5
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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.
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.
