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Molecule
1,3-Benzodioxole-5-Acetonitrile
CAS: 4439-02-5 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4439-02-5
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
4439-02-5
SMILES
N#CCc1ccc2c(c1)OCO2
InChI Key
ZQPBOYASBNAXOZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
Names and Synonyms
- 1,3-Benzodioxole-5-Acetonitrile Synonym
- 1,3-Benzodioxole-5-acetonitrile Synonym
- Acetonitrile, [3,4-(methylenedioxy)phenyl]- Synonym
- Homopiperonylonitrile Synonym
- 5-Cyanomethyl-1,3-benzodioxole Synonym
- 3,4-Methylenedioxybenzyl cyanide Synonym
- [3,4-(Methylenedioxy)phenyl]acetonitrile Synonym
- Piperonylacetonitrile Synonym
- (Benzo[1,3]dioxol-5-yl)acetonitrile Synonym
- Benzodioxole-5-acetonitrile Synonym
- (Benzodioxol-5-yl)acetonitrile Synonym
- Piperonyl cyanide Synonym
- 2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile Synonym
- 2-(3,4-Methylenedioxyphenyl)acetonitrile Synonym
- 2-(1,3-Benzodioxol-5-yl)acetonitrile Synonym
- 2-(2H-1,3-Benzodioxol-5-yl)acetonitrile Synonym
- 2-(1,3-Dioxaindan-5-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999994 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQPBOYASBNAXOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.4813799999999997 | RDKit |
| 1.4814 | RDKit | |
| Molar Refractivity | 41.88200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 161.047678464 g/mol | RDKit |
| Boiling Point | 160 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
