2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan

• ChemBase ID: 140121
• Molecular Formular: C10H10O2S2
• Molecular Mass: 226.3152
• Monoisotopic Mass: 226.01222156
• SMILES: Cc1c(cco1)SSc1ccoc1C
• Canonical SMILES: Cc1occc1SSc1ccoc1C
• InChI: InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3
• InChIKey: OHDFENKFSKIFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
• IUPAC Traditional name: 2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
• Synonyms: Bis-(2-methyl-3-furyl)-disulfide; 2-Methyl-3-furyl disulphide; 3,3′-Dithio-2,2′-dimethyldifuran; Bis(2-Methyl-3-furyl) disulfide; 1,2-Bis(2-methylfuran-3-yl)disulfane; 2-甲基-3-呋喃基二硫醚；3,3′-二硫-2,2′-二甲基二呋喃; 双(2-甲基-3-呋喃基)二硫醚

Database IDs

• CAS Number: 28588-75-2
• EC Number: 249-095-2
• MDL Number: MFCD01074774
• PubChem SID: 162234365
• PubChem CID: 526624
• FEMA ID: 3259
• Flavis Number: 13.016

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2533586
• LogD (pH = 7.4): 3.2533586
• Log P: 3.2533586
• Molar Refractivity: 57.7864 cm^3
• Polarizability: 23.312115 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 280 °C
• Flash Point: >110 °C; >230 °F
• Density: 1.211 g/mL at 25 °C
• Refractive Index: n20/D 1.576

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-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: 95+%; 98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C10H10O2S2

DETAILS

Sigma Aldrich - W325900

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