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1,3-Dihydro-3-Oxo-1-Isobenzofuranacetic Acid
CAS: 4743-58-2 | C10H8O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4743-58-2
Molecular Formula:
C10H8O4
Molecular Mass:
192.17 g/mol
Names and Synonyms:
1,3-Dihydro-3-Oxo-1-Isobenzofuranacetic Acid
1-Isobenzofuranacetic acid, 1,3-dihydro-3-oxo-
1-Phthalanacetic acid, 3-oxo-
1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid
3-Phthalideacetic acid
Benzenepropanoic acid, 2-carboxy-β-hydroxy-, γ-lactone
(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
2-(3-Oxo-1H-2-benzofuran-1-yl)acetic acid
2-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
2-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)acetic acid
Identifiers:
SMILES:
O=C(O)CC1OC(=O)c2ccccc21
InChI:
InChI=1S/C10H8O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12)
Key Properties
Melting Point
151 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 192.17 g/mol | CAS Common Chemistry |
| 192.17000000000002 g/mol | RDKit | |
| 192.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1OC(=O)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FJWKEFBYCZSVNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.6 Ų | RDKit |
| LogP | 1.3728 | RDKit |
| Molar Refractivity | 46.85130000000002 | RDKit |
