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1,3-Benzodioxole-5-Acetonitrile
CAS: 4439-02-5 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4439-02-5
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
1,3-Benzodioxole-5-Acetonitrile
1,3-Benzodioxole-5-acetonitrile
Acetonitrile, [3,4-(methylenedioxy)phenyl]-
Homopiperonylonitrile
5-Cyanomethyl-1,3-benzodioxole
3,4-Methylenedioxybenzyl cyanide
[3,4-(Methylenedioxy)phenyl]acetonitrile
Piperonylacetonitrile
(Benzo[1,3]dioxol-5-yl)acetonitrile
Benzodioxole-5-acetonitrile
(Benzodioxol-5-yl)acetonitrile
Piperonyl cyanide
2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile
2-(3,4-Methylenedioxyphenyl)acetonitrile
2-(1,3-Benzodioxol-5-yl)acetonitrile
2-(2H-1,3-Benzodioxol-5-yl)acetonitrile
2-(1,3-Dioxaindan-5-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
Key Properties
Boiling Point
160 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
49 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999994 g/mol | RDKit | |
| 161.047678464 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 41.88200000000002 | RDKit |
