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Molecule
5-Cyanophthalide
CAS: 82104-74-3 · C9H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82104-74-3
- Molecular Formula
- C9H5NO2
- Molecular Mass
- 159.14 g/mol
Identifiers
CAS Registry Number
82104-74-3
SMILES
N#Cc1ccc2c(c1)COC2=O
InChI Key
XEEGWTLAFIZLSF-UHFFFAOYSA-N
InChI
InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
Names and Synonyms
- 5-Cyanophthalide Synonym
- 5-Isobenzofurancarbonitrile, 1,3-dihydro-1-oxo- Synonym
- 1,3-Dihydro-1-oxo-5-isobenzofurancarbonitrile Synonym
- 5-Cyanophthalide Synonym
- 1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile Synonym
- 1-Oxo-3H-2-benzofuran-5-carbonitrile Synonym
- 1-Oxo-1,3-dihydro-2-benzofuran-5-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.14 g/mol | CAS Common Chemistry |
| 159.14399999999998 g/mol | RDKit | |
| 159.144 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C2C(=O)OCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XEEGWTLAFIZLSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 5-Cyanophthalide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.089999999999996 Ų | RDKit |
| 50.09 Ų | RDKit | |
| LogP | 1.22868 | RDKit |
| 1.2287 | RDKit | |
| Molar Refractivity | 40.27650000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 159.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 159.14 g/mol. Edit any field — others recompute live.
