3,4-(Methylenedioxy)phenylacetonitrile
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Basic information
- CAS
4439-02-5- Standard SMILES
N#CCc1ccc2c(c1)OCO2- InChIKey
ZQPBOYASBNAXOZ-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767847
Names & identifiers
- Preferred name
- 3,4-(Methylenedioxy)phenylacetonitrile
- IUPAC
- 2-(1,3-benzodioxol-5-yl)acetonitrile
- English name
- 3,4-(Methylenedioxy)phenylacetonitrile
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
4439-02-53,4-(Methylenedioxy)phenylacetonitrile1,3-Benzodioxole-5-acetonitrileDTXSID50196149EINECS 224-655-9AI3-21056RefChem:4857991,3Benzodioxole5acetonitrileDTXCID10118640224-655-93,4-Methylenedioxyphenylacetonitrile2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile
Show more names
PIPERONYL CYANIDEPEPERACETONITRILE1,3-BENZODIOXOLE-5-A1,3-Benzodioxol-5-ylacetonitrile3, 4-Methylenedioxybenzylnitrile
2-(1,3-benzodioxol-5-yl)acetonitrile3,4-Methylenedioxybenzyl Cyanide2-(2H-1,3-benzodioxol-5-yl)acetonitrileMFCD00005835Homopiperonylonitrile443-92-5[3,4-(methylenedioxy)phenyl]acetonitrileHomopiperonylnitrile
Database identifiers
- CAS
4439-02-5- PubChem CID
- 78178
- DTXSID
DTXSID50196149- UNII
- L55KXL9MTL
- EC Number
- 224-655-9
- Nikkaji
- J205.821I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
Physical DescriptionFaintly beige powder; [MSDSonline]
Physicochemical properties
- Melting point
- 43 · 43-45 °C(lit.)
- Boiling point
- 135 · 135-140°C 5mm
- Density
- 1.27 · 1.270±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- color
- White to Light yellow
- Water Solubility
- Insoluble in water.
- BRN
- 7739 · 7739
- Exposure limits
- 25 mg/m3 · 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 · 4439-02-5(CAS DataBase Reference)
- FDA UNII
- 55 KXL9MTL · L55KXL9MTL
- NIST Chemistry Reference
- 3 · 3,4-Methylenedioxyphenylacetonitrile(4439-02-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36-36/37
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29329990 · 29329990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (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.
Hazard information
Hazards SummaryMay cause irritation; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29329990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
Uses3,4-(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 Description3,4-(Methylenedioxy)phenylacetonitrile undergoes hydrolysis catalyzed by nitrilase ZmNIT2 enzyme from maize.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
66 records
Compound notes
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