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Molecule
2,3-Dihydro-5-Benzofuranacetic Acid
CAS: 69999-16-2 · C10H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69999-16-2
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
69999-16-2
SMILES
O=C(O)Cc1ccc2c(c1)CCO2
InChI Key
LALSYIKKTXUSLG-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9/h1-2,5H,3-4,6H2,(H,11,12)
Names and Synonyms
- 2,3-Dihydro-5-Benzofuranacetic Acid Systematic Name
- 5-Benzofuranacetic acid, 2,3-dihydro- Synonym
- 2,3-Dihydro-5-benzofuranacetic acid Synonym
- (2,3-Dihydrobenzofuran-5-yl)acetic acid Synonym
- 2,3-Dihydrobenzofuran-5-acetic acid Synonym
- 2-(2,3-Dihydrobenzofuran-5-yl)acetic acid Synonym
- 2,3-Dihydro-1-benzofuran-5-ylacetic acid Synonym
- 2-(2,3-Dihydro-1-benzofuran-5-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999995 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C2OCCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9/h1-2,5H,3-4,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LALSYIKKTXUSLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C @ Solvent: Acetone, Hexane | CAS Common Chemistry |
| Name | 2,3-Dihydro-5-benzofuranacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.2486000000000002 | RDKit |
| 1.2486 | RDKit | |
| Molar Refractivity | 46.98080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
