Trifluoroethanethioamide

HCID 4425751CAS 421-52-3

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Basic information

Standard SMILES: NC(=S)C(F)(F)F
InChIKey: VZBAIMIVLDKBTE-UHFFFAOYSA-N
Molecular formula: C2H2F3NS
Average molar mass: 129.11 g/mol
Monoisotopic mass: 128.98600473

Names & identifiers

Preferred name: Trifluoroethanethioamide
IUPAC: 2,2,2-trifluoroethanethioamide
English name: 2,2,2-trifluoroethanethioamide
Molecular formula: C2H2F3NS
Molecular weight: 129.1

Names & synonyms

trifluoroethanethioamideRefChem:899584676-337-82,2,2-trifluoroethanethioamide421-52-32,2,2-TrifluorothioacetamidetrifluorothioacetamideMFCD020938442,2,2-Trifluorothioacetamide, tech.C2H2F3NSNSC3814302,2,2,-trifluorothioacetamide

Show more names

SCHEMBL1431301DTXSID604031592,2,2-TrifluoroethanethioacetaMideEthanethioaMide, 2,2,2-trifluoro-SBB0564892,2,2-trifluoroethanimidothioic acidAKOS006279929NSC-381430

Database identifiers

CAS: 421-52-3
PubChem CID: 4425751
DTXSID: DTXSID60403159
EC Number: 676-337-8
Nikkaji: J1.785.091A

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 58.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 85

Physicochemical properties

Melting point: 42 · 42-43 °C(Solv: ethyl ether (60-29-7))
Boiling point: 40 °C · 40 °C(Press: 2 Torr)
Density: 1.49 · 1.49
refractive index: 1.434 · 1.434
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 11.02 · 11.02±0.29(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C2H2F3NS/c3-2(4,5)1(6)7/h(H2,6,7)
InChIKey: VZBAIMIVLDKBTE-UHFFFAOYSA-N
SMILES: C(N)(=S)C(F)(F)F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 260 · P260-P280-P312
HazardClass: IRRITANT
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (13.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (13.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (86.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (13.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (13.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (13.6%)；Acute Tox. 4 (13.6%)；Skin Irrit. 2 (13.6%)；Skin Sens. 1 (86.4%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (13.6%)；STOT SE 3 (13.6%)