(13C)methanedithione

• ChemBase ID: 137445
• Molecular Formular: CS2
• Molecular Mass: 77.13335484
• Monoisotopic Mass: 76.94749684
• SMILES: [13C](=S)=S
• Canonical SMILES: S=[13C]=S
• InChI: InChI=1S/CS2/c2-1-3/i1+1
• InChIKey: QGJOPFRUJISHPQ-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methanedithione
• IUPAC Traditional name: (^1^3C)methanedithione
• Synonyms: Carbon-13C disulfide; 二硫化碳-13C

Database IDs

• CAS Number: 30860-31-2
• MDL Number: MFCD00143928
• PubChem SID: 162231707; 24872167
• PubChem CID: 10996954

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.945582
• LogD (pH = 7.4): 1.945582
• Log P: 1.945582
• Molar Refractivity: 22.3662 cm^3
• Polarizability: 9.232426 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -112--111 °C(lit.)
• Boiling Point: 46 °C(lit.)
• Density: 1.282 g/mL at 25 °C
• Refractive Index: n20/D 1.627(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1131
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 63-11-36/38-48/23-62
• Safety Statements: 16-33-36/37-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H361fd-H372
• GHS Precautionary statements: P210-P281-P305 + P351 + P338-P314
• RID/ADR: UN 1131 3/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 77.13 by atom % calculation
• Linear Formula: 13CS2

DETAILS

Sigma Aldrich - 486434

Packaging
1 g in ampule
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.