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Home> Hot Product Listed S   > SCHEMBL10079090
141-84-4 structure

SCHEMBL10079090

Iupac Name:2-sulfanylidene-1,3-thiazolidin-4-one
CAS No.:141-84-4
Molecular Weight:133.183
Molecular Formula:C15H12F3NO2 (isomer)
Names and Identifiers
Synonyms

[1(2h),3'-bipyridin]-2-one,5-(trifluoromethyl)-

Inchi
InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
InChkey
KIWUVOGUEXMXSV-UHFFFAOYSA-N
Canonical Smiles
C1C(=O)NC(=S)S1
Properties
Melting Point
167-170℃
Vapour
0.128mmHg at 25°C
Refractive Index
1.711
HS Code
29341000
Safety and Handling
Risk Statements
R22;R41
Safety Statements
S22;S26;S39
HazardClass
6.1(a)
PackingGroup
II
Transport
3288
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 141-84-4 EC: SCHEMBL10079090 ·ECHA C&L Inventory for CAS: CAS: 141-84-4 EC: SCHEMBL10079090
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:133.183g/mol
  • Molecular Formula:C15H12F3NO2
  • Compound Is Canonicalized:True
  • Exact Mass:132.966
  • Monoisotopic Mass:132.966
  • Complexity:122
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:86.5A^2
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcQBCIABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQAAAAAACFwACAAALAAAgM AAEQEAAAAABAABkAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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