CAS 42729-26-0 3-(Trifluoromethylthio)phenyl isothiocyanate (HCID 4411027)

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Basic information

CAS: 42729-26-0
Standard SMILES: FC(F)(F)Sc1cccc(N=C=S)c1
InChIKey: ZVMPEUKZYDFXQN-UHFFFAOYSA-N
Molecular formula: C8H4F3NS2
Average molar mass: 235.3 g/mol
Monoisotopic mass: 234.97372579

Names & identifiers

Preferred name: 3-(Trifluoromethylthio)phenyl isothiocyanate
IUPAC: 1-isothiocyanato-3-(trifluoromethylsulfanyl)benzene
English name: 3-Trifluoromethylthiophenyl isothiocyan&
Molecular formula: C8H4F3NS2
Molecular weight: 235.25

Names & synonyms

3-(Trifluoromethylthio)phenyl isothiocyanate42729-26-0DTXSID20402981RefChem:276086DTXCID50353836620-619-51-isothiocyanato-3-(trifluoromethylsulfanyl)benzene1-Isothiocyanato-3-[(trifluoromethyl)thio]benzene1-ISOTHIOCYANATO-3-[(TRIFLUOROMETHYL)SULFANYL]BENZENESCHEMBL2891802MFCD02683531AS-81360

Show more names

3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYANA3-Trifluoromethylthiophenyl isothiocyan&Benzene, 1-isothiocyanato-3-[(trifluoromethyl)thio]-

3-(trifluoromethylthio)phenylisothiocyanateG785473-(Trifluoromethylthio)phenyl isothiocyanate, 97%

Database identifiers

CAS: 42729-26-0
PubChem CID: 4411027
DTXSID: DTXSID20402981
EC Number: 620-619-5

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 69.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 235

Physicochemical properties

Boiling point: 230 · 230-244 °C(lit.)
Density: 1.37 g/mL · 1.37 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.586(lit.)
Flash point: 230 °F · 230 °F
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 1760 · UN 1760 8/PG 2
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.