ethane-1,2-dithiol

• ChemBase ID: 123316
• Molecular Formular: C2H6S2
• Molecular Mass: 94.19904
• Monoisotopic Mass: 93.99109219
• SMILES: SCCS
• Canonical SMILES: SCCS
• InChI: InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
• InChIKey: VYMPLPIFKRHAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethane-1,2-dithiol
• IUPAC Traditional name: 1,2-ethanedithiol
• Synonyms: 1,2-Dimercaptoethane; Dithioglycol; Ethylene mercaptan; 1,2-Ethanedithiol; ethane-1,2-dithiol; Dimercaptoethane; 1,2-Ethanedithiol; 1,2-Ethanedithiol; 1,2-二巯基乙烷; 二硫代乙二醇; 二硫甘醇; 1,2-乙二硫醇

Database IDs

• CAS Number: 540-63-6
• EC Number: 208-752-3
• MDL Number: MFCD00004892
• Beilstein Number: 505946
• Merck Index: 143725
• PubChem SID: 162217669; 24845272; 24864712; 24901728
• PubChem CID: 10902
• Chemspider ID: 13865015
• FEMA ID: 3484
• Unique Ingredient Identifier: 92T634FLAR
• Wikipedia Title: 1,2-Ethanedithiol
• Council of Europe Number: 11467
• Flavis Number: 12.066

CALCULATED PROPERTIES

• Acid pKa: 9.81253
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.9822252
• LogD (pH = 7.4): 0.980688
• Log P: 0.9822448
• Molar Refractivity: 26.9188 cm^3
• Polarizability: 10.525668 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Good solubility in most organic solvents; Slightly sol in water
• Apperance: Colorless liquid
• Melting Point: -41 °C(lit.); -41°C; -41°C
• Boiling Point: 144-146 °C(lit.); 144-146°C; 146°C (46 mmHg)
• Flash Point: 111.2 °F; 44 °C; 45°C(113°F); 50 °C
• Density: 1.123; 1.123 g/cm3; 1.123 g/mL at 25 °C(lit.)
• Refractive Index: 1.5580; 1.5589 (D-line, 25 °C); n20/D 1.558; n20/D 1.558(lit.)
• Vapor Pressure: 4.8 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)
• pKa: ~11

Safety Information

• RTECS: KI3325000
• European Hazard Symbols: Toxic (T)
• UN Number: 3071; UN3071
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-21-23/25-36; 10-23/24/25-36; R10 R22
• Safety Statements: 23-36/37-45; 26-36/37-45; S16
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  2

  2
• GHS Hazard statements: H226-H301-H310-H319-H330; H311-H330-H302-H319-H226
• GHS Precautionary statements: P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P260-P280-P284-P301 + P310-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3071 6.1/PG 2

Product Information

• Purity: ≥90%; ≥98%; ≥98.0% (GC); 98+%
• Grade: Kosher; NI; technical grade
• Linear Formula: HSCH2CH2SH

DETAILS

Sigma Aldrich - 398020

Packaging
100, 500 mL in Sure/Seal™