Grundinformationen
- Standard-SMILES
Cc1c[nH]c(=S)[nH]c1=O- InChIKey
ZLAQATDNGLKIEV-UHFFFAOYSA-N- Summenformel
- C5H6N2OS
- Durchschnittliche Molmasse
- 142,18 g/mol
- Monoisotopische Masse
- 142,02008381
Überblick
5-methyl-2-thiouracil is a white crystalline solid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 2-Thiothymine
- IUPAC
- 5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
- Englischer Name
- 4-Hydroxy-5-methyl-2-mercaptopyrimidine
- Summenformel
- C5H6N2OS
- Molmasse
- 142.18
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
636-26-0- PubChem CID
- 720471
- DTXSID
DTXSID9025665- ChEMBL
CHEMBL3186154- EC Number
- 622-152-2
- Nikkaji
- J101.276B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 73,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 197
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 283 · 283-286°C
- Dichte
- 1.36 · 1.36
- Brechungsindex
- 1.643 · 1.6430 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 7.71 · pKa 7.71 (Uncertain)
- Farbe
- White to Almost white
- Wasserlöslichkeit
- 509 mg/L · 509mg/L(25 ºC)
- BRN
- 120488 · 120488
- Stabilität
- Stable but may be heat or light sensitive. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
- InChIKey
- ZLAQATDNGLKIEV-UHFFFAOYSA-N
- SMILES
- C1(=S)NC=C(C)C(=O)N1
- CAS Datenbank
- 636 · 636-26-0(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4(1H)-pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-(636-26-0)
- EPA chemische Informationen
- 5 · 5-Methyl-2-thiouracil (636-26-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
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, dampen the solid spill material with 5% ammonium hydroxide, then transfer the dampened material to a suitable container. Use absorbent paper dampened with 5% ammonium hydroxide to pick up any remaining material. Your contaminated clothing and the absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with 5% ammonium hydroxide followed by washing 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
- tsca
- TSCA listed
- hs_code
- 2933599590
- RTECS-Nr.
- XP2108500
- risk_code
- 22-40-36/37/38
- hazard_code
- Xi
- safety_code
- 22-36/37-26
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