1,4-oxathiane

• ChemBase ID: 150908
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: C1CSCCO1
• Canonical SMILES: C1COCCS1
• InChI: InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2
• InChIKey: JBYHSSAVUBIJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxathiane
• IUPAC Traditional name: 1,4-oxathiane
• Synonyms: 1,4-Oxathiane; 1,4-Thioxane; 1,4-Oxathiane; 1,4-氧硫六环; 1,4-噻噁烷

Database IDs

• CAS Number: 15980-15-1
• EC Number: 240-117-6
• MDL Number: MFCD00006573
• Beilstein Number: 102552
• PubChem SID: 24847539; 162245068
• PubChem CID: 27596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4857082
• LogD (pH = 7.4): 0.4857082
• Log P: 0.4857082
• Molar Refractivity: 28.3726 cm^3
• Polarizability: 11.126706 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147 °C/755 mmHg(lit.); 147-148°C
• Flash Point: 107.6 °F; 42 °C; 42°C(107°F)
• Density: 1.114; 1.114 g/mL at 25 °C(lit.)
• Refractive Index: 1.5070; n20/D 1.5095(lit.)

Safety Information

• RTECS: RP4200000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36; 10-36/37/38
• Safety Statements: 16-26-27-36/37/39; 23-26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-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 1993 3/PG 3

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C4H8OS

DETAILS

Sigma Aldrich - 131970

Packaging
25 g in glass bottle