2-sulfanyl(1,2-13C2)ethan-1-ol

• ChemBase ID: 134691
• Molecular Formular: C2H6OS
• Molecular Mass: 80.11874968
• Monoisotopic Mass: 80.02064549
• SMILES: [13CH2]([13CH2]S)O
• Canonical SMILES: O[13CH2][13CH2]S
• InChI: InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2/i1+1,2+1
• InChIKey: DGVVWUTYPXICAM-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl(1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: 2-sulfanyl(1,2-^1^3C₂)ethanol
• Synonyms: 2-Mercaptoethanol-13C2; 2-巯基乙醇-13C2

Database IDs

• CAS Number: 286013-20-5
• MDL Number: MFCD01075492
• PubChem SID: 162228967
• PubChem CID: 71308868

CALCULATED PROPERTIES

• Acid pKa: 9.969782
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.11323081
• LogD (pH = 7.4): -0.114300944
• Log P: -0.113217145
• Molar Refractivity: 20.7362 cm^3
• Polarizability: 8.098647 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.142 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2966
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-24-34-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2966 6.1/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 80.12 by atom % calculation
• Linear Formula: HS13CH213CH2OH

DETAILS

Sigma Aldrich - 589624

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.