2-methylthiirane

• ChemBase ID: 150025
• Molecular Formular: C3H6S
• Molecular Mass: 74.14474
• Monoisotopic Mass: 74.01902119
• SMILES: CC1CS1
• Canonical SMILES: CC1CS1
• InChI: InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3
• InChIKey: MBNVSWHUJDDZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiirane
• IUPAC Traditional name: thiirane, methyl-
• Synonyms: Methylthiirane; Propylene sulfide; 2-甲基环硫乙烷; 硫化丙烯

Database IDs

• CAS Number: 1072-43-1
• EC Number: 214-007-3
• MDL Number: MFCD00005160
• Beilstein Number: 383559
• PubChem SID: 162244187; 24898621
• PubChem CID: 14072

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.9234345
• LogD (pH = 7.4): 0.9234345
• Log P: 0.9234345
• Molar Refractivity: 21.7201 cm^3
• Polarizability: 8.591438 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-75 °C(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 0.946 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475; n20/D 1.475(lit.)

Safety Information

• RTECS: TZ2625000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22-36/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H315-H319-H332
• GHS Precautionary statements: P210-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96%; ≥96.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C3H6S

DETAILS

Sigma Aldrich - P53209

Packaging
25 g in glass bottle