CAS 201611-77-0 Cumyl dithiobenzoate (HCID 11065602)

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Basic information

CAS: 201611-77-0
Standard SMILES: CC(C)(SC(=S)c1ccccc1)c1ccccc1
InChIKey: KOBJYYDWSKDEGY-UHFFFAOYSA-N
Molecular formula: C16H16S2
Average molar mass: 272.4 g/mol
Monoisotopic mass: 272.06934251

Names & identifiers

Preferred name: Cumyl dithiobenzoate
IUPAC: 2-phenylpropan-2-yl benzenecarbodithioate
English name: 2-Phenyl-2-propyl benzodithioate
Molecular formula: C16H16S2
Molecular weight: 272.43

Names & synonyms

Cumyl dithiobenzoateDTXSID50453981RefChem:128788DTXCID80404800201611-77-02-Phenylpropan-2-yl benzodithioate2-Phenyl-2-propyl benzodithioateBenzenecarbodithioic acid, 1-methyl-1-phenylethyl ester2-PHENYLPROPAN-2-YL BENZENECARBODITHIOATEMFCD182526762-Phenyl-2-propylbenzodithiolate(1-Methyl-1-phenyl-ethyl) benzenecarbodithioate

Show more names

2-Phenylpropyl thiobenzoateDithiobenzoic Acid Cumyl Ester1-Methyl-1-phenylethyl Dithiobenzoate2-PHENYL-2-PROPYLBENZODITHIOLATE,MIN.97%2-Phenyl-2-propylbenzodithiolate, Min. 97%

SCHEMBL1640922-Phenylprop-2-yl dithiobenzoate2-Phenylpropan-2-ylbenzodithioateKOBJYYDWSKDEGY-UHFFFAOYSA-NBIA61177AKOS025395415DS-19835SY067098

Database identifiers

CAS: 201611-77-0
PubChem CID: 11065602
DTXSID: DTXSID50453981
EC Number: 662-646-5
Nikkaji: J1.002.580J

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 57.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 271

Physicochemical properties

Melting point: 38 °C · 38 °C
Boiling point: 386.6 · 386.6±35.0 °C(Predicted)
Density: 1.125 g/mL · 1.125 g/mL at 25 °C
Flash point: 104 ℃ · 104℃
storage temp.: 2 · 2-8°C(protect from light)
form: liquid
color: dark red-purple
Sensitive: light sensitive, store cold
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
SMILES: C1(C(=S)SC(C)(C2=CC=CC=C2)C)=CC=CC=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H410

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2930.90.2900
risk_code: 22-50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn,N
safety_code: 60-61
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H410
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Precautionary statements: P264-P270-P273-P301+P312-P391-P501

Chemistry & industry

Applications

UsesRAFT 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 DescriptionNeed help choosing the correct RAFT Agent Please consult the RAFT Agent to Monomer compatibility table.