Grundinformationen
- Standard-SMILES
C=CCNC(N)=S- InChIKey
HTKFORQRBXIQHD-UHFFFAOYSA-N- Summenformel
- C4H8N2S
- Durchschnittliche Molmasse
- 116,19 g/mol
- Monoisotopische Masse
- 116,04081926
Überblick
Allylthiourea is a white crystalline solid with a slight garlic odor. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Allylthiourea
- IUPAC
- prop-2-enylthiourea
- Lokaler Name
- N-Allylthioharnstoff
- Englischer Name
- N-Allylthiourea
- Summenformel
- C4H8N2S
- Molmasse
- 116.18
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
109-57-9- PubChem CID
- 1549517
- DTXSID
DTXSID3024449- ChEMBL
CHEMBL1451910- ChEBI
CHEBI:74079- UNII
- 706IDJ14B7
- EC Number
- 203-683-5
- Nikkaji
- J2.432E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,2
- Polarare Oberfläche (TPSA)
- 70,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 79,8
Experimentelle und physikochemische Eigenschaften
Solubility
10 to 50 mg/mL at 67.1 °F (NTP, 1992)
>17.4 [ug/mL] (The mean of the results at pH 7.4)
Physikochemische Eigenschaften
- Schmelzpunkt
- 70 · 70-72 °C(lit.)
- Siedepunkt
- 191.3 · 191.3±33.0 °C(Predicted)
- Dichte
- 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
- Brechungsindex
- 1.5936 · 1.5936 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 2 O: · H2O: soluble30 parts
- Aggregatzustand
- Powder, Crystals, Granules or Chunks
- pka
- 14.57 · 14.57±0.70(Predicted)
- Wichte
- 1.111 · 1.111.219 (20/20℃)
- Farbe
- White to light beige
- Wasserlöslichkeit
- 67 g/L · 67 g/L (20 ºC)
- Merck
- 14 · 14,9362
- BRN
- 1071470 · 1071470
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
- InChIKey
- HTKFORQRBXIQHD-UHFFFAOYSA-N
- SMILES
- NC(=S)NCC=C
- CAS Datenbank
- 109 · 109-57-9(CAS DataBase Reference)
- NIST chemische Informationen
- Allylthiourea(109-57-9)
- EPA chemische Informationen
- Allylthiourea (109-57-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (99.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 197 reports by companies from 6 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Thiourea, 2-propenyl-
Allylthiourea: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
ALLYLTHIOUREA may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents (such as alkali metals and hydrides) to release gaseous hydrogen. May react exothermically with both acids and bases. May generate flammable gases in combination with aldehydes, nitrides, and hydrides. Incompatible with peroxides and acid halides.
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
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)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29309070
- RTECS-Nr.
- YR8050000
- risk_code
- 25
- Toxizität
- LD50 orally in rats: 200 mg/kg (Dieke)
- hazard_code
- T
- safety_code
- 45-24/25
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 Oral
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
VerwendenN-Allylthiourea is a nitrification inhibitor used in the study on the transformation of diclofenac, naproxen and bisoprolol under aerobic and anaerobic conditions. It is also used in medicine to minimize scar tissue in order to fight against a type of dermatitis. Further, it inhibits the growth of transplanted tumors in mice. It acts as a chelating agent. In addition, it is used in cosmetics, preservative and in organic synthesis.
Darstellung
synthetischeIn the presence of potassium iodide, in ethanol solution, chloropropene is reacted with sodium thiocyanide to form allyl isothiocyanate, which is then ammoniated in ammonium hydroxide solution, concentrated, cooled and crystallized, filtered, washed, and recrystallized in ethanol or water to produce Allylthiourea.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: Allylthiourea is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It is functionally related to a thiourea.
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