[(13C)methyldisulfanyl](13C)methane

• ChemBase ID: 135863
• Molecular Formular: C2H6S2
• Molecular Mass: 96.18434968
• Monoisotopic Mass: 95.99780187
• SMILES: [13CH3]SS[13CH3]
• Canonical SMILES: [13CH3]SS[13CH3]
• InChI: InChI=1S/C2H6S2/c1-3-4-2/h1-2H3/i1+1,2+1
• InChIKey: WQOXQRCZOLPYPM-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^1^3C)methyldisulfanyl](^1^3C)methane
• IUPAC Traditional name: [(^1^3C)methyldisulfanyl](^1^3C)methane
• Synonyms: Dimethyl-13C2 disulfide; 二甲基-13C2 二硫

Database IDs

• CAS Number: 1173019-13-0
• MDL Number: MFCD12546071
• PubChem SID: 162230134
• PubChem CID: 71309450

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3502556
• LogD (pH = 7.4): 1.3502556
• Log P: 1.3502556
• Molar Refractivity: 27.1472 cm^3
• Polarizability: 10.577469 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -85 °C
• Boiling Point: 109 °C
• Flash Point: 15 °C; 59 °F
• Density: 1.068 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2381
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22-36-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H332-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• RID/ADR: UN 2381 3/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 96.17 by atom % calculation
• Linear Formula: 13CH3SS13CH3

DETAILS

Sigma Aldrich - 708003

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.