4-{[(1-cyano-1-methylethyl)sulfanyl]methanethioyl}benzonitrile

• ChemBase ID: 143504
• Molecular Formular: C12H10N2S2
• Molecular Mass: 246.3512
• Monoisotopic Mass: 246.02854033
• SMILES: CC(C)(C#N)SC(=S)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(=S)SC(C#N)(C)C
• InChI: InChI=1S/C12H10N2S2/c1-12(2,8-14)16-11(15)10-5-3-9(7-13)4-6-10/h3-6H,1-2H3
• InChIKey: GLQSCQVGVPUIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-cyano-1-methylethyl)sulfanyl]methanethioyl}benzonitrile
• IUPAC Traditional name: 4-{[(1-cyano-1-methylethyl)sulfanyl]methanethioyl}benzonitrile
• Synonyms: 2-Cyanoprop-2-yl 4-cyanodithiobenzoate; 4-Cyanobenzenecarbodithioic acid 1-cyano-1-methylethyl ester; 2-Cyano-2-propyl 4-cyanobenzodithioate; 2-氰基丙基-4-氰基二硫代苯甲酸酯; 4-氰基苯硫代碳酸-1-氰基-1-甲基乙酯; 2-氰基-2-丙基-4-氰基苯二硫代碳酸酯

Database IDs

• CAS Number: 851729-48-1
• MDL Number: MFCD18252680
• PubChem SID: 162237723
• PubChem CID: 71310966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7034464
• LogD (pH = 7.4): 3.7034464
• Log P: 3.7034464
• Molar Refractivity: 72.5102 cm^3
• Polarizability: 27.738453 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127 °C

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

Product Information

• Purity: 98% (HPLC)
• Empirical Formula (Hill Notation): C12H10N2S2

DETAILS

Sigma Aldrich - 731277

Application
RAFT agent for controlled radical polymerization; especially suited for the polymerization of methyl methacrylate and styrene 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.