HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4-(Methylenedioxy)phenylacetonitrile
2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile · PIPERONYL CYANIDE · 3,4-METHYLENEDIOXYBENZYL CYANIDE · PEPERACETONITRILE · Homopiperonylnitrile · 1,3-BENZODIOXOLE-5-A · Homopiperonylonitrile · 1,3-BENZODIOXOLE-5-ACETONITRILE
Identifiers & Physical Properties
| CAS No. | 4439-02-5 |
|---|---|
| Molecular formula | C9H7NO2 |
| Average molar mass | 161.16 g/mol |
| Monoisotopic mass | 161.04767846 g/mol |
| SMILES | N#CCc1ccc2c(c1)OCO2 |
| InChIKey | ZQPBOYASBNAXOZ-UHFFFAOYSA-N |
| PubChem CID | 78178 |
| EC No. | 224-655-9 |
| DTXSID | DTXSID50196149 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 42.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 208 |
| Chemical classes | Nitrogen Compounds -> Nitriles |
| Physical Description | Faintly beige powder[MSDSonline] |
| Melting point | 43-45 °C(lit.) |
| Boiling point | 135-140°C 5mm |
| Density | 1.270±0.06 g/cm3(Predicted) |
| Flash point | >230 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| Physical state | powder to crystal |
| Color | White to Light yellow |
| Solubility | Insoluble in water. |
| BRN | 7739 |
| Exposure limits | NIOSH: IDLH 25 mg/m3 |
| InChI | InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2 |
| InChIKey | ZQPBOYASBNAXOZ-UHFFFAOYSA-N |
| SMILES | O1C2=CC=C(CC#N)C=C2OC1 |
| CAS DataBase Reference | 4439-02-5(CAS DataBase Reference) |
| FDA UNII | L55KXL9MTL |
| NIST Chemistry Reference | 3,4-Methylenedioxyphenylacetonitrile(4439-02-5) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332 |
| GHS precautionary statements | P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn |
| Risk statements (R) | 20/21/22 |
| Safety statements (S) | 36-36/37 |
| UN transport number | 3439 |
| Water hazard class (WGK) | 3 |
| Hazard class | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Packing group | III |
| Customs code | 29329990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazards summary | May cause irritation[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Acute Tox. 4 (98%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | 3439 |
| Customs code | 29329990 |
| Risk statements (R) | 20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 36-36/37 |
| Hazard class | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| GHS hazard statements | H302+H312+H332 |
| GHS precautionary statements | P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312 |
Applications & Uses
Uses
3,4-(Methylenedioxy)phenylacetonitrile was used in synthesis of derrubone. It was used as standard to analyze the seized methamphetamine samples showing unique profiles of stable isotopic compositions by isotope ratio mass spectrometry.
General Description
3,4-(Methylenedioxy)phenylacetonitrile undergoes hydrolysis catalyzed by nitrilase ZmNIT2 enzyme from maize.