2-[(methylsulfanyl)methyl]furan

• ChemBase ID: 138075
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: CSCc1ccco1
• Canonical SMILES: CSCc1ccco1
• InChI: InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3
• InChIKey: SKSFHXVDHVKIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylsulfanyl)methyl]furan
• IUPAC Traditional name: 2-[(methylsulfanyl)methyl]furan
• Synonyms: Furfuryl methyl sulfide; 2-(Methylthiomethyl)furan; 呋喃甲硫醚; 硫化甲基糠酯

Database IDs

• CAS Number: 1438-91-1
• EC Number: 215-874-0
• MDL Number: MFCD00009604
• Beilstein Number: 107109
• PubChem SID: 24901500; 162232333
• PubChem CID: 518937
• FEMA ID: 3160
• Council of Europe Number: 11482
• Flavis Number: 13.053

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7486138
• LogD (pH = 7.4): 1.7486138
• Log P: 1.7486138
• Molar Refractivity: 36.0984 cm^3
• Polarizability: 13.931767 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-173°C; 64-65 °C/15 mmHg(lit.)
• Flash Point: 145.4 °F; 63 °C; 63°C(145°F)
• Density: 1.07 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.5240; n20/D 1.521(lit.)
• Organoleptic: coffee

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%; 98%
• Grade: Kosher; NI
• Empirical Formula (Hill Notation): C6H8OS

DETAILS

Sigma Aldrich - W316008

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle