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Molecule
6-Aminophthalide
CAS: 57319-65-0 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57319-65-0
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
57319-65-0
SMILES
Nc1ccc2c(c1)C(=O)OC2
InChI Key
ZIJZDNKZJZUROE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2
Names and Synonyms
- 6-Aminophthalide Systematic Name
- 1(3H)-Isobenzofuranone, 6-amino- Synonym
- 6-Amino-3H-isobenzofuran-1-one Synonym
- 5-Amino-3-oxo-1,3-dihydroisobenzofuran Synonym
- Phthalide, 6-amino- Synonym
- 6-Amino-1(3H)-isobenzofuranone Synonym
- 6-Aminophthalide Synonym
- NSC 49585 Synonym
- 6-Amino-2-benzofuran-1(3H)-one Synonym
- 6-Amino-1,3-dihydroisobenzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.14899999999997 g/mol | RDKit | |
| 149.149 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2=CC=C(N)C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIJZDNKZJZUROE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | 6-Aminophthalide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| 52.32 Ų | RDKit | |
| LogP | 0.9392 | RDKit |
| Molar Refractivity | 39.97390000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
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 = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
