2-Methyl-1,3-dithian

2-Methyl-1,3-dithiane

HCID 22329CAS 6007-26-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC1SCCCS1
InChIKey: KXROTPXCYDXGSC-UHFFFAOYSA-N
Summenformel: C5H10S2
Durchschnittliche Molmasse: 134,3 g/mol
Monoisotopische Masse: 134,02239232

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-1,3-dithiane
IUPAC: 2-methyl-1,3-dithiane
Lokaler Name: 2-Methyl-1,3-dithian
Englischer Name: 2-Methyl-1,3-dithiane
Summenformel: C5H10S2
Molmasse: 134.26

Namen und Synonyme

2-Methyl-1,3-dithianem-DITHIANE, 2-METHYL-EINECS 227-859-6NSC 249337BRN 0102766DTXSID902087955-19-01-00053 (Beilstein Handbook Reference)Acetaldehyde, cyclic trimethylene mercaptal2MethylmdithianemDithiane, 2methylMethyl2 dithiane1,31,3Dithiane, 2methyl

Weitere Namen anzeigen

2-methyl-m-dithian2-methyl-3-dithianemethyl-2dithiane-1,3Methyl-2 dithiane-1,32-Methyl-1,3-dithiane 98%2-Methyl-1,3-dithiane ,98%

RefChem:87968DTXCID40131286227-859-6InChI=1/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1HKXROTPXCYDXGSC-UHFFFAOYSA-N6007-26-71,3-Dithiane, 2-methyl-2-Methyl-m-dithiane

Datenbank-Bezeichner

CAS: 6007-26-7
PubChem CID: 22329
DTXSID: DTXSID90208795
UNII: U6KUZ3F2ZW
EC Number: 227-859-6
Nikkaji: J145.076J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 50,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 48

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionClear brown liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 56 · 56-59 °C/3 mmHg (lit.)
Dichte: 1.121 g/mL · 1.121 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.560(lit.)
Flammpunkt: 180 °F · 180 °F
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: Liquid
Farbe: Colorless to brown
Geruch (Odor): 0.1 % · at 0.10 % in dipropylene glycol. sulfurous
Geruchsart: sulfurous
Wasserlöslichkeit: Not miscible or difficult to mix in water. Soluble in alcohol.
BRN: 102766 · 102766
InChI: 1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3
InChIKey: KXROTPXCYDXGSC-UHFFFAOYSA-N
SMILES: CC1SCCCS1
LogP: 2.265 · 2.265 (est)
CAS Datenbank: 6007 · 6007-26-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,200 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See 1,3-Dithiane.

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

wgk: 3
ridadr: 3334
hs_code: 2934999090
RTECS-Nr.: JO5263000
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenIt has been employed in the synthesis of methyl ketones. 2-Methyl-1,3-dithiane is suitable for use in the preparation of potassium trifluoro(2-methyl-1,3-dithiano)borate.