(Phenylthio)acetonitrile, 98%

Description

CAS: 5219-61-4 | C8H7NS | 149.21 g/mol

Applications include, electron-deficient aromatics undergo vicarious nucleophilic substitution (VNS) reactions with the anion. Thus the molecule is equivalent to an acetonitrile anion synthon with thiophenate as the leaving group. For example, in the presence of solid NaOH in DMSO, nitrobenzene gives predominantly 4-nitrophenylacetonitrile, along with some of the 2-isomer.

This Thermo Scientific Chemicals brand product was originally part of the Alfa Aesar product portfolio. Some documentation and label information may refer to the legacy brand. The original Alfa Aesar product / item code or SKU reference has not changed as a part of the brand transition to Thermo Scientific Chemicals.

Applications
Applications include, electron-deficient aromatics undergo vicarious nucleophilic substitution (VNS) reactions with the anion. Thus the molecule is equivalent to an acetonitrile anion synthon with thiophenate as the leaving group. For example, in the presence of solid NaOH in DMSO, nitrobenzene gives predominantly 4-nitrophenylacetonitrile, along with some of the 2-isomer.

Solubility
Not miscible or difficult to mix in water.

Notes
Store away from oxidizing agents. Keep the container tightly closed and place it in a cool, dry and well ventilated condition.

Specifications

Chemical Identifiers

• CAS: 5219-61-4
• Molecular Formula: C8H7NS
• Molecular Weight (g/mol): 149.21
• MDL Number: MFCD00019831
• InChI Key: QMJWPWCKRKHUNY-UHFFFAOYSA-N
• Synonym: phenylthio acetonitrile, phenylthioacetonitrile, 2-phenylthio acetonitrile, acetonitrile, phenylthio, phenylmercaptoacetonitrile, cyanomethyl phenyl sulfide, 2-phenylsulfanyl acetonitrile, 2-phenylthioethanenitrile, acmc-209ky7, phenylmercapto acetonitrile
• PubChem CID: 78891
• IUPAC Name: 2-phenylsulfanylacetonitrile
• SMILES: N#CCSC1=CC=CC=C1

• Density: 1.142
• Boiling Point: 146°C to 147°C (14 mmHg)
• Flash Point: >110°C (230°F)
• Odor: Unpleasant
• Refractive Index: 1.582
• Quantity: 25 g
• Beilstein: 2042078
• Solubility Information: Not miscible or difficult to mix in water.
• Formula Weight: 149.22
• Percent Purity: 98%
• Chemical Name or Material: (Phenylthio)acetonitrile

Safety and Handling

Hazard Category	H302+H312+H332
Hazard Statement	GHS H Statement H302 Harmful if swallowed.
Precautionary Statement	P261-P264b-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P330-P363-P501c
DOTInformation	Hazard Class: 6.1; Packaging Group: III
EINECSNumber	226-013-3
RTECSNumber	AM1900000
TSCA	No
Recommended Storage	Ambient temperatures

SDS

RUO – Research Use Only