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1,3-Benzodioxole-5-Carboxylic Acid
CAS: 94-53-1 | C8H6O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
94-53-1
Molecular Formula:
C8H6O4
Molecular Mass:
166.13 g/mol
Names and Synonyms:
1,3-Benzodioxole-5-Carboxylic Acid
1,3-Benzodioxole-5-carboxylic acid
Piperonylic acid
Heliotropic acid
3,4-Methylenedioxybenzoic acid
Protocatechuic acid methylene ether
5-Benzodioxolecarboxylic acid
3,4-Dioxymethylenebenzoic acid
3,4-Methylenedioxybenzenecarboxylic acid
NSC 10072
NSC 119055
Benzo[d][1,3]dioxole-5-carboxylic acid
1,3-Dioxaindane-5-carboxylic acid
2H-1,3-Benzodioxole-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
Key Properties
Boiling Point
120 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
229 °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 | 166.13 g/mol | CAS Common Chemistry |
| 166.13199999999995 g/mol | RDKit | |
| 166.026608672 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VDVJGIYXDVPQLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-carboxylic acid | 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 | 55.760000000000005 Ų | RDKit |
| LogP | 1.1134999999999997 | RDKit |
| Molar Refractivity | 39.52430000000001 | RDKit |
