Grundinformationen
- Standard-SMILES
O=C1CSC(=S)N1- InChIKey
KIWUVOGUEXMXSV-UHFFFAOYSA-N- Summenformel
- C3H3NOS2
- Durchschnittliche Molmasse
- 133,2 g/mol
- Monoisotopische Masse
- 132,96560572
Überblick
Rhodanine appears as light yellow crystals. Density 0.868 g / cm3. Melting point 168.5 °C. May explode on rapid heating.
Namen und Bezeichner
- Bevorzugter Name
- Rhodanine
- IUPAC
- 2-sulfanylidene-1,3-thiazolidin-4-one
- Lokaler Name
- 2-Thioxothiazolidin-4-on
- Englischer Name
- Rhodanine
- Summenformel
- C3H3NOS2
- Molmasse
- 133.19
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
141-84-4、6913-23-1- PubChem CID
- 1201546
- DTXSID
DTXSID4026002- ChEMBL
CHEMBL224633- ChEBI
CHEBI:8830- UNII
- 7O50LKL2G8
- EC Number
- 205-505-1
- Nikkaji
- J5.808D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 86,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 122
Experimentelle und physikochemische Eigenschaften
Density
0.868 (NTP, 1992) - Less dense than water; will float
0.868
BULK DENSITY 0.617
Color/Form
PALE YELLOW CRYSTALS (LONG BLADES) FROM GLACIAL ACETIC ACID OR WATER
LIGHT YELLOW PRISMS FROM ALCOHOL
Solubility
Very soluble (NTP, 1992)
FREELY SOL IN BOILING WATER, IN METHANOL, ETHANOL, DIMETHYLFORMAMIDE, ETHER, ALKALIES, AMMONIA, HOT ACETIC ACID
SLIGHTLY SOL IN WATER; INSOL IN PETROLEUM ETHER
>20 [ug/mL] (The mean of the results at pH 7.4)
Melting Point
335.3 °F (NTP, 1992)
168.5 °C (CAPILLARY); 170.5-171 °C (HOT STAGE)
Physical Description
Rhodanine appears as light yellow crystals. Density 0.868 g / cm3. Melting point 168.5 °C. May explode on rapid heating.
Pale yellow solid; [Merck Index] Light yellow powder; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 165 · 165-169 °C(lit.)
- Dichte
- 0.868 · 0.868
- Brechungsindex
- 1.5231 · 1.5231 (estimate)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 0.5 g/10 · methanol: soluble0.5g/10 mL, clear, colorless to greenish-yellow
- Aggregatzustand
- Fine Crystalline Powder
- pka
- pK (25°) 5.52
- Farbe
- Light yellow to beige
- Wasserlöslichkeit
- SOLUBLE IN HOT WATER
- Merck
- 14 · 14,8184
- BRN
- 110701 · 110701
- InChI
- InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
- InChIKey
- KIWUVOGUEXMXSV-UHFFFAOYSA-N
- SMILES
- S1CC(=O)NC1=S
- CAS Datenbank
- 141 · 141-84-4(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Thioxo-4-thiazolidinone(141-84-4)
- EPA chemische Informationen
- Rhodanine (141-84-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 4-Thiazolidinone, 2-thioxo-
2-Thioxo-4-thiazolidinone: Does not have an individual approval but may be used under an appropriate group standard
Sicherheit und Schutzausrüstung
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Storage Conditions
MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMPOSE INTO TOXIC COMPONENTS...SHOULD BE STORED IN A COOL, WELL VENTILATED PLACE, OUT OF THE DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, AND SHOULD BE PERIODICALLY INSPECTED. INCOMPATIBLE MATERIALS SHOULD BE ISOLATED...
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Dampen spilled material with alcohol to avoid dust, then transfer material to a suitable container. Use absorbent paper dampened with alcohol to pick up remaining material. Wash surface well with soap and water. Seal all wastes in vapor-tight plastic bags for eventual disposal.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Toxikologische Informationen
Non-Human Toxicity Excerpts
Rhodanine was tested for mutagenicity in the Salmonella/microsome preincubation assay using a protocol approved by the National Toxicology Program. Rhodanine was tested over a wide range of doses (0, 10, 33, 100, 333, and 1000 ug/plate) in four Salmonella typhimurium strains (TA98, TA100, TA1535, and TA1537) in the presence and absence of Aroclor-induced rat or hamster liver S9. Rhodanine was negative in these tests and the highest ineffective dose level tested in any Salmonella tester strain was 1000 ug/plate.
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3288
- hs_code
- 29341000
- RTECS-Nr.
- VI7700000
- risk_code
- 22-41
- hazard_code
- Xn
- safety_code
- 22-26-39
- hazard_class
- 6.1(a)
- packing_group
- II
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 141-84-4(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as a fungicide, laboratory reagent, and intermediate for phenylalanine and cyanine dyes; Not produced commercially in the US; [HSDB]
Farming (Pesticides) [Category: Industry]
FUNGICIDE
CHEMICAL INTERMEDIATE FOR PHENYLALANINE & CYANINE DYES; LABORATORY REAGENT
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Anwendungen
VerwendenIn the case of reagents containing several potential donor atoms, one of the first steps in the study of complex formation is the specification of the functional groups which actually participate in the complexation reaction. The literature on rhodanine derivatives provides a good example of such examinations.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter50 Anbieter
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…