2-(benzenecarbothioylsulfanyl)-2-methylpropanenitrile

• ChemBase ID: 143055
• Molecular Formular: C11H11NS2
• Molecular Mass: 221.34174
• Monoisotopic Mass: 221.03329136
• SMILES: CC(C)(C#N)SC(=S)c1ccccc1
• Canonical SMILES: N#CC(SC(=S)c1ccccc1)(C)C
• InChI: InChI=1S/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: IDSLBLWCPSAZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenecarbothioylsulfanyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(benzenecarbothioylsulfanyl)-2-methylpropanenitrile
• Synonyms: 2-Cyanopropan-2-yl benzodithioate; 2-Cyano-2-propyl benzodithioate; 2-氰丙基-2-基苯并二硫; 2-氰基-2-丙基苯并二硫

Database IDs

• CAS Number: 201611-85-0
• MDL Number: MFCD09037881
• PubChem SID: 162237278
• PubChem CID: 9964525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8473504
• LogD (pH = 7.4): 3.8473504
• Log P: 3.8473504
• Molar Refractivity: 66.7886 cm^3
• Polarizability: 25.931698 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: >110 °C; >230 °F
• Density: 1.146 g/mL at 25 °C
• Refractive Index: n20/D 1.621

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Storage Temperature: 2-8°C

Product Information

• Purity: >97% (HPLC)
• Empirical Formula (Hill Notation): C11H11NS2

DETAILS

Sigma Aldrich - 722987

Application
RAFT agent for controlled radical polymerization; especially suited for the polymerization of methacrylate and methacrylamide monomers. Chain Transfer Agent (CTA)
General description
Need help choosing the correct RAFT Agent? Please consult the RAFT Agent to Monomer compatibility table.
Packaging
1, 5 g in glass bottle
Legal Information
Sold for research purposes only: See sigma-aldrich.com/raftlicense. Patents: WO98/01478; WO99/311444.
Protocols & Applications
Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerization