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Molecule
1,3-Benzodioxole-5-Acetic Acid
CAS: 2861-28-1 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2861-28-1
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
2861-28-1
SMILES
O=C(O)Cc1ccc2c(c1)OCO2
InChI Key
ODVLMCWNGKLROU-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)
Names and Synonyms
- 1,3-Benzodioxole-5-Acetic Acid Systematic Name
- 1,3-Benzodioxole-5-acetic acid Synonym
- Acetic acid, [3,4-(methylenedioxy)phenyl]- Synonym
- Homopiperonylic acid Synonym
- 3,4-(Methylenedioxy)benzene-1-acetic acid Synonym
- Piperonylacetic acid Synonym
- (3,4-Methylenedioxy)phenylacetic acid Synonym
- (1,3-Benzodioxol-5-yl)acetic acid Synonym
- 2-(1,3-Benzodioxol-5-yl)acetic acid Synonym
- 2-(3,4-Methylenedioxyphenyl)acetic acid Synonym
- NSC 119057 Synonym
- NSC 14364 Synonym
- (Benzodioxol-5-yl)acetic acid Synonym
- 2-(Benzo[d][1,3]dioxol-5-yl)acetic acid Synonym
- 2-(Benzodioxol-5-yl)acetic acid Synonym
- 2-(1,3-Dioxaindan-5-yl)acetic acid Synonym
- 2-(2H-1,3-Benzodioxol-5-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999996 g/mol | RDKit | |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ODVLMCWNGKLROU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.0424 | RDKit |
| Molar Refractivity | 43.904800000000016 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 |
| Boiling Point | 87 °C @ 0.05 Torr | CAS Common Chemistry |
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.
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
