• ChemBase ID: 143496
• Molecular Formular: C16H16S2
• Molecular Mass: 272.42824
• Monoisotopic Mass: 272.06934251
• SMILES: CC(C)(c1ccccc1)SC(=S)c1ccccc1
• Canonical SMILES: S=C(c1ccccc1)SC(c1ccccc1)(C)C
• InChI: InChI=1S/C16H16S2/c1-16(2,14-11-7-4-8-12-14)18-15(17)13-9-5-3-6-10-13/h3-12H,1-2H3
• InChIKey: KOBJYYDWSKDEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: 2-Phenylpro-2-yl dithiobenzoate; Benzenecarbodithioic acid 1-methyl-1phenylethyl ester; Cumyl dithiobenzoate; 2-Phenyl-2-propyl benzodithioate; 2-苯丙基-2-二硫代苯; 单硫代苯甲酸-1-甲基-1-苯乙酯; 枯基二硫代苯甲酸酯; 2-苯基-2-丙基苯并二硫

Database IDs

• CAS Number: 201611-77-0
• MDL Number: MFCD18252676
• PubChem SID: 162237715
• PubChem CID: 11065602

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.731513
• LogD (pH = 7.4): 5.731513
• Log P: 5.731513
• Molar Refractivity: 86.1871 cm^3
• Polarizability: 33.936035 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 104 °C; 219.2 °F
• Density: 1.125 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501

Product Information

• Purity: 99% (HPLC)
• Empirical Formula (Hill Notation): C16H16S2

DETAILS

Sigma Aldrich - 731269

Application
RAFT agent for controlled radical polymerization; especially suited for the polymerization of methacrylates/methacrylamides, and to a lesser extent acrylates/acrylamides and styrenes; 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