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1,3-Benzodioxole-5-Carbonitrile
CAS: 4421-09-4 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4421-09-4
- Molecular Formula
- C8H5NO2
- Molecular Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
4421-09-4
SMILES
N#Cc1ccc2c(c1)OCO2
InChI Key
PKRWWZCDLJSJIF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
Names and Synonyms
- 1,3-Benzodioxole-5-Carbonitrile Synonym
- NSC 27009 Synonym
- 1,3-Benzodioxole-5-carbonitrile Synonym
- Piperonylonitrile Synonym
- 1-Cyano-3,4-methylenedioxybenzene Synonym
- 5-Cyano-1,3-benzodioxole Synonym
- 3,4-(Methylenedioxy)benzonitrile Synonym
- 2H-Benzo[d]-1,3-dioxolane-5-carbonitrile Synonym
- Benzodioxole-5-carbonitrile Synonym
- Benzo[d][1,3]dioxole-5-carbonitrile Synonym
- 1,3-Dioxaindane-5-carbonitrile Synonym
- 2H-1,3-Benzodioxole-5-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| 147.13299999999995 g/mol | RDKit | |
| 147.133 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PKRWWZCDLJSJIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-97 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.2869799999999998 | RDKit |
| 1.287 | RDKit | |
| Molar Refractivity | 37.28000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 147.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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200 ppm
180
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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.
External Resources
Related
Related molecules
Other compounds with formula C8H5NO2.
